diff --git a/regtest/basic/rt-lepton/colvar.reference b/regtest/basic/rt-lepton/colvar.reference
index 2b609e1aa405117b4481f871396131d75cb37222..a53fdd4a2da618c2c88e7bb298e44ed97776f382 100644
--- a/regtest/basic/rt-lepton/colvar.reference
+++ b/regtest/basic/rt-lepton/colvar.reference
@@ -1,4 +1,102 @@
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+ 96.000000 4.600000 4.600000 7.741593 9.200000 2.300000 21.160000 2.144761 7.318282 6.042695 5.034294 5.293147 6.902585 6.170796 5.385398 6.014214 99.484316 1.526056 2.144761 -0.993691 -0.112153 8.860175 0.112865 -8.916429 -1.006349 nan nan 0.855053 49.737132 49.747184 0.999798 3.100000 1.000000 0.000000 0.000000 1.000000
+ 97.000000 4.700000 4.700000 7.841593 9.400000 2.350000 22.090000 2.167948 7.418282 6.142695 5.134294 5.393147 7.002585 6.270796 5.485398 6.114214 109.947172 1.547563 2.167948 -0.999923 -0.012389 80.712763 0.012390 -80.718958 -1.000077 nan nan 0.865685 54.969039 54.978134 0.999835 3.200000 1.000000 0.000000 0.000000 1.000000
+ 98.000000 4.800000 4.800000 7.941593 9.600000 2.400000 23.040000 2.190890 7.518282 6.242695 5.234294 5.493147 7.102585 6.370796 5.585398 6.214214 121.510418 1.568616 2.190890 -0.996165 0.087499 -11.384871 -0.087836 11.428704 -1.003850 nan nan 0.876058 60.751094 60.759324 0.999865 3.300000 1.000000 0.000000 0.000000 1.000000
+ 99.000000 4.900000 4.900000 8.041593 9.800000 2.450000 24.010000 2.213594 7.618282 6.342695 5.334294 5.593147 7.202585 6.470796 5.685398 6.314214 134.289780 1.589235 2.213594 -0.982453 0.186512 -5.267493 -0.189844 5.361575 -1.017861 nan nan 0.886179 67.141167 67.148613 0.999889 3.400000 1.000000 0.000000 0.000000 1.000000
+ 100.000000 5.000000 5.000000 8.141593 10.000000 2.500000 25.000000 2.236068 7.718282 6.442695 5.434294 5.693147 7.302585 6.570796 5.785398 6.414214 148.413159 1.609438 2.236068 -0.958924 0.283662 -3.380515 -0.295813 3.525320 -1.042835 nan nan 0.896055 74.203211 74.209949 0.999909 3.500000 1.000000 0.000000 0.000000 1.000000
diff --git a/regtest/basic/rt-lepton/config b/regtest/basic/rt-lepton/config
index 61d428ebb75752dcbfb868a502eebf7fde7abbf2..b9aa7e9be6fde2e11fd8f701b4c6296b6a6572cf 100644
--- a/regtest/basic/rt-lepton/config
+++ b/regtest/basic/rt-lepton/config
@@ -1,3 +1,13 @@
 type=driver
 # this is to test a different name
 arg="--plumed plumed.dat --ixyz traj.xyz --dump-forces forces --dump-forces-fmt=%10.6f"
+
+function plumed_regtest_before(){
+awk 'BEGIN{
+  for(i=-50;i<=50;i++) {
+    print "1"
+    print "0 0 0"
+    print "X 0 0",i*0.1
+  }
+}' > traj.xyz
+}
diff --git a/regtest/basic/rt-lepton/der.reference b/regtest/basic/rt-lepton/der.reference
index 2f81032b9127f95c21de8ade1ace1346b29781f8..7258c1e50050847b22ad1b7794330a1d072e0bfe 100644
--- a/regtest/basic/rt-lepton/der.reference
+++ b/regtest/basic/rt-lepton/der.reference
@@ -1,4 +1,102 @@
-#! FIELDS time parameter f1 f2 f3 f4 f5 f6 f7 f8 f9 f10 f11 f12 f13 f14 f15 f16 f17 f18 f19 f20 f21 f22 f23 f24 f25 f26 f30 f31 f32 f42 f43 f44 f46
- 0.000000 0    1.0000000000    1.0000000000    2.0000000000    0.5000000000    2.0000000000    0.5000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    2.7182818285    1.0000000000    0.5000000000    0.5403023059   -0.8414709848    3.4255188208   -1.4122829274    2.8824746956   -0.7630597222    0.2581988897   -0.2581988897    0.2352941176    1.5430806348    1.1752011936    0.4199743416   -1.0000000000    0.0000000000    0.0000000000    0.4151074974
- 1.000000 0    1.0000000000    1.0000000000    2.0000000000    0.5000000000    3.0000000000    0.4082482905    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    4.4816890703    0.6666666667    0.4082482905    0.0707372017   -0.9974949866  199.8500445265   -1.0050289151  199.3494174878   -0.0710929331    0.2696799450   -0.2696799450    0.2191780822    2.3524096152    2.1292794551    0.1807066389    1.0000000000    0.0000000000    0.0000000000    0.1189302892
- 2.000000 0    1.0000000000    1.0000000000    2.0000000000    0.5000000000    4.0000000000    0.3535533906    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    7.3890560989    0.5000000000    0.3535533906   -0.4161468365   -0.9092974268    5.7743992040   -1.2094504371    5.2506463377    0.5033089733    0.2886751346   -0.2886751346    0.2000000000    3.7621956911    3.6268604078    0.0706508249    1.0000000000    0.0000000000    0.0000000000    0.0206669854
+#! FIELDS time parameter f0 f1 f2 f3 f4 f5 f6 f7 f8 f9 f10 f11 f12 f13 f14 f15 f16 f17 f18 f19 f20 f21 f22 f23 f24 f25 f26 f30 f31 f32 f42 f43 f44 f45 f46
+ 0.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000  -10.0000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.0067379470   -0.2000000000             nan    0.2836621855   -0.9589242747   12.4278817075   -1.0875052810   11.9173974519   -0.3084841247             nan             nan    0.0975609756   74.2099485248  -74.2032105778    0.0001815832   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000
+ 1.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -9.8000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.0074465831   -0.2040816327             nan    0.1865123694   -0.9824526126   28.7464831985   -1.0360406035   28.2420575222   -0.1932343878             nan             nan    0.0999750062   67.1486131340  -67.1411665509    0.0002217818   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000
+ 2.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -9.6000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.0082297470   -0.2083333333             nan    0.0874989834   -0.9961646088  130.6152798138   -1.0077151398  130.1143191237   -0.0881740503             nan             nan    0.1024590164   60.7593236329  -60.7510938858    0.0002708783   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000001
+ 3.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -9.4000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.0090952771   -0.2127659574             nan   -0.0123886635   -0.9999232576 6515.5501058438   -1.0001535025 6515.0500866574    0.0123905652             nan             nan    0.1050144395   54.9781338646  -54.9690385875    0.0003308415   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000003
+ 4.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -9.2000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.0100518357   -0.2173913043             nan   -0.1121525269   -0.9936910036   79.5026991815   -1.0127384155   79.0011169412    0.1135811724             nan             nan    0.1076426265   49.7471837388  -49.7371319031    0.0004040759   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000007
+ 5.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -9.0000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.0111089965   -0.2222222222             nan   -0.2107957994   -0.9775301177   22.5048485842   -1.0465011412   21.9991672845    0.2205980447             nan             nan    0.1103448276   45.0141201485  -45.0030111520    0.0004935174   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000018
+ 6.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -8.8000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.0122773399   -0.2272727273             nan   -0.3073328700   -0.9516020739   10.5872209546   -1.1043055130   10.0748214171    0.3393893826             nan             nan    0.1131221719   40.7315730024  -40.7192956625    0.0006027506   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000044
+ 7.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -8.6000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.0135685590   -0.2325581395             nan   -0.4007991721   -0.9161659367    6.2251005185   -1.1913838780    5.7032250479    0.4775056719             nan             nan    0.1159756451   36.8566811293  -36.8431125703    0.0007361521   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000105
+ 8.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -8.4000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.0149955768   -0.2380952381             nan   -0.4902608213   -0.8715757724    4.1605009267   -1.3164055393    3.6261918088    0.6453820609             nan             nan    0.1189060642   33.3506633089  -33.3356677321    0.0008990649   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000246
+ 9.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -8.2000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.0165726754   -0.2439024390             nan   -0.5748239465   -0.8182771111    3.0264276484   -1.4934792519    2.4764564729    0.8584876377             nan             nan    0.1219140506   30.1784301364  -30.1618574610    0.0010980111   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000565
+ 10.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -8.0000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.0183156389   -0.2500000000             nan   -0.6536436209   -0.7568024953    2.3405501219   -1.7459624103    1.7713341726    1.1412371917             inf            -inf    0.1250000000   27.3082328360  -27.2899171971    0.0013409507   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000001270
+ 11.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -7.8000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.0202419114   -0.2564102564             nan   -0.7259323042   -0.6877661592    1.8976134673   -2.1140652814    1.3051143260    1.5346682809    1.1250879009   -1.1250879009    0.1281640500   24.7113455085  -24.6911035970    0.0016375977   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000002798
+ 12.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -7.6000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.0223707719   -0.2631578947             nan   -0.7909677119   -0.6118578909    1.5983890252   -2.6711536441    0.9779869378    2.1127962861    0.8006407690   -0.8006407690    0.1314060447   22.3617776326  -22.3394068607    0.0019998036   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000006043
+ 13.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -7.4000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.0247235265   -0.2702702703             nan   -0.8481000317   -0.5298361409    1.3902914153   -3.5621880494    0.7366266382    3.0210917976    0.6579516950   -0.6579516950    0.1347254968   20.2360139433  -20.2112904168    0.0024420247   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000012793
+ 14.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -7.2000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.0273237224   -0.2777777778             nan   -0.8967584163   -0.4425204433    1.2435094136   -5.1066174207    0.5502783369    4.5794021510    0.5735393347   -0.5735393347    0.1381215470   18.3127790831  -18.2854553606    0.0029818891   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000026546
+ 15.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -7.0000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.0301973834   -0.2857142857             nan   -0.9364566873   -0.3507832277    1.1403144018   -8.1268521768    0.4000031664    7.6104450676    0.5163977795   -0.5163977795    0.1415929204   16.5728246711  -16.5426272876    0.0036408847   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000053994
+ 16.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -6.8000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.0333732700   -0.2941176471             nan   -0.9667981926   -0.2555411020    1.0698634241  -15.3136414098    0.2733940784   14.8052008368    0.4745789979   -0.4745789979    0.1451378810   14.9987366587  -14.9653633887    0.0044451932   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000107649
+ 17.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -6.6000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.0368831674   -0.3030303030             nan   -0.9874797699   -0.1577456941    1.0255187039  -40.1869431965    0.1617711598   39.6837934210    0.4423739552   -0.4423739552    0.1487541837   13.5747610440  -13.5378778766    0.0054266975   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000210372
+ 18.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -6.4000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.0407622040   -0.3125000000             nan   -0.9982947758   -0.0583741434    1.0034191917 -293.4667877077    0.0585737358  292.9663610378    0.4166666667   -0.4166666667    0.1524390244   12.2866462005  -12.2458839966    0.0066241978   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000402976
+ 19.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -6.2000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.0450492024   -0.3225806452             nan   -0.9991351503    0.0415806624    1.0017319459 -578.3852275291   -0.0416526779  577.8850112232    0.3955938861   -0.3955938861    0.1561889887   11.1215002419  -11.0764510395    0.0080848739   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000756633
+ 20.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -6.0000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.0497870684   -0.3333333333             nan   -0.9899924966    0.1411200081    1.0203195169  -50.2137683604   -0.1439874985   49.7112539028    0.3779644730   -0.3779644730    0.1600000000   10.0676619958  -10.0178749274    0.0098660372   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0001392531
+ 21.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -5.8000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.0550232201   -0.3448275862             nan   -0.9709581651    0.2392493292    1.0607156182  -17.4702267720   -0.2537755001   16.9628593313    0.3629770043   -0.3629770043    0.1638672675    9.1145842947   -9.0595610747    0.0120372220   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0002512109
+ 22.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -5.6000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.0608100626   -0.3571428571             nan   -0.9422223407    0.3349881502    1.1264014612   -8.9113009498   -0.3773311418    8.3964268393    0.3500700210   -0.3500700210    0.1677852349    8.2527284169   -8.1919183542    0.0146826651   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0004442079
+ 23.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -5.4000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.0672055127   -0.3703703704             nan   -0.9040721420    0.4273798802    1.2234714113   -5.4748453241   -0.5228870652    4.9496551394    0.3388370738   -0.3388370738    0.1717475311    7.4734686188   -7.4062631061    0.0179042268   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0007699248
+ 24.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -5.2000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.0742735782   -0.3846153846             nan   -0.8568887534    0.5155013718    1.3619184849   -3.7630531232   -0.7020708473    3.2245178996    0.3289758475   -0.3289758475    0.1757469244    6.7690058066   -6.6947322284    0.0218247977   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0013080500
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+ 94.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000    8.8000000000    0.2383656473    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000   81.4508686650    0.2272727273    0.2383656473   -0.3073328700    0.9516020739   10.5872209546   -1.1043055130  -10.0748214171    0.3393893826             nan             nan    0.1131221719   40.7315730024   40.7192956625    0.0006027506    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000044
+ 95.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000    9.0000000000    0.2357022604    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000   90.0171313005    0.2222222222    0.2357022604   -0.2107957994    0.9775301177   22.5048485842   -1.0465011412  -21.9991672845    0.2205980447             nan             nan    0.1103448276   45.0141201485   45.0030111520    0.0004935174    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000018
+ 96.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000    9.2000000000    0.2331262021    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000   99.4843156419    0.2173913043    0.2331262021   -0.1121525269    0.9936910036   79.5026991815   -1.0127384155  -79.0011169412    0.1135811724             nan             nan    0.1076426265   49.7471837388   49.7371319031    0.0004040759    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000007
+ 97.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000    9.4000000000    0.2306328020    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000  109.9471724521    0.2127659574    0.2306328020   -0.0123886635    0.9999232576 6515.5501058438   -1.0001535025 -6515.0500866574    0.0123905652             nan             nan    0.1050144395   54.9781338646   54.9690385875    0.0003308415    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000003
+ 98.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000    9.6000000000    0.2282177323    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000  121.5104175187    0.2083333333    0.2282177323    0.0874989834    0.9961646088  130.6152798138   -1.0077151398 -130.1143191237   -0.0881740503             nan             nan    0.1024590164   60.7593236329   60.7510938858    0.0002708783    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000001
+ 99.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000    9.8000000000    0.2258769757    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000  134.2897796849    0.2040816327    0.2258769757    0.1865123694    0.9824526126   28.7464831985   -1.0360406035  -28.2420575222   -0.1932343878             nan             nan    0.0999750062   67.1486131340   67.1411665509    0.0002217818    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000
+ 100.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   10.0000000000    0.2236067977    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000  148.4131591026    0.2000000000    0.2236067977    0.2836621855    0.9589242747   12.4278817075   -1.0875052810  -11.9173974519   -0.3084841247             nan             nan    0.0975609756   74.2099485248   74.2032105778    0.0001815832    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000
diff --git a/regtest/basic/rt-lepton/plumed.dat b/regtest/basic/rt-lepton/plumed.dat
index bde3c8e67573d8a0c6ac914a731876fb8081f4bb..3de650bd6e617b7cb8f4af4fc447888f6fbf20af 100644
--- a/regtest/basic/rt-lepton/plumed.dat
+++ b/regtest/basic/rt-lepton/plumed.dat
@@ -1,7 +1,10 @@
-a: DISTANCE ATOMS=1,2
+aa: POSITION ATOM=1
+a: COMBINE ARG=aa.z PERIODIC=NO
 
 # commented functions are not implemented in lepton
 
+f0: MATHEVAL ARG=a FUNC=x PERIODIC=NO
+# Not available in libmatheval, should be commented out for comparisons:
 f1: MATHEVAL ARG=a FUNC={x+sin+sin(0); sin=0} PERIODIC=NO
 f2: MATHEVAL ARG=a FUNC=x+pi PERIODIC=NO
 f3: MATHEVAL ARG=a FUNC=x*2 PERIODIC=NO
@@ -46,7 +49,7 @@ f32: MATHEVAL ARG=a FUNC=tanh(x) PERIODIC=NO
 f42: MATHEVAL ARG=a FUNC=abs(x-1.5) PERIODIC=NO
 f43: MATHEVAL ARG=a FUNC=step(x) PERIODIC=NO
 f44: MATHEVAL ARG=a FUNC=delta(x) PERIODIC=NO
-# f45: MATHEVAL ARG=a FUNC=nandelta(x) PERIODIC=NO
+f45: MATHEVAL ARG=a FUNC=nandelta(x) PERIODIC=NO
 f46: MATHEVAL ARG=a FUNC=erf(x) PERIODIC=NO
 
 c1: CONSTANT VALUE=pi    # this uses the ad hoc plumed implementation (no lepton)
diff --git a/regtest/basic/rt-lepton/traj.xyz b/regtest/basic/rt-lepton/traj.xyz
deleted file mode 100644
index c910ae5c6fda2241cfe5be857f9b8493db430ed3..0000000000000000000000000000000000000000
--- a/regtest/basic/rt-lepton/traj.xyz
+++ /dev/null
@@ -1,12 +0,0 @@
-2
-0 0 0
-X 0 0 0
-X 0 0 1
-2
-0 0 0
-X 0 0 0
-X 0 0 1.5
-2
-0 0 0
-X 0 0 0
-X 0 0 2
diff --git a/src/lepton/CompiledExpression.cpp b/src/lepton/CompiledExpression.cpp
index 25d408abe50ba9f24c9f2c4b8b7d2fb4b06cda6d..6a173e4136a04451d821e3f92f44a939fbcd9ecb 100644
--- a/src/lepton/CompiledExpression.cpp
+++ b/src/lepton/CompiledExpression.cpp
@@ -284,7 +284,7 @@ void CompiledExpression::generateJitCode() {
         else if (op.getId() == Operation::STEP)
             value = 1.0;
         else if (op.getId() == Operation::DELTA)
-            value = 1.0;
+            value = 1.0/0.0;
         else
             continue;
         
diff --git a/src/lepton/Operation.cpp b/src/lepton/Operation.cpp
index 0d47f0627f854d5ce6937322d7f384a5127a2f3f..b355c56625826c38c101d16c72f697e9dac9e15f 100644
--- a/src/lepton/Operation.cpp
+++ b/src/lepton/Operation.cpp
@@ -283,11 +283,15 @@ ExpressionTreeNode Operation::Erfc::differentiate(const std::vector<ExpressionTr
 }
 
 ExpressionTreeNode Operation::Step::differentiate(const std::vector<ExpressionTreeNode>& children, const std::vector<ExpressionTreeNode>& childDerivs, const std::string& variable) const {
-    return ExpressionTreeNode(new Operation::Constant(0.0));
+    return ExpressionTreeNode(new Operation::Delta(),children[0]);
 }
 
 ExpressionTreeNode Operation::Delta::differentiate(const std::vector<ExpressionTreeNode>& children, const std::vector<ExpressionTreeNode>& childDerivs, const std::string& variable) const {
-    return ExpressionTreeNode(new Operation::Constant(0.0));
+    return ExpressionTreeNode(new Operation::Nandelta(), children[0]);
+}
+
+ExpressionTreeNode Operation::Nandelta::differentiate(const std::vector<ExpressionTreeNode>& children, const std::vector<ExpressionTreeNode>& childDerivs, const std::string& variable) const {
+    return ExpressionTreeNode(new Operation::Nandelta(), children[0]);
 }
 
 ExpressionTreeNode Operation::Square::differentiate(const std::vector<ExpressionTreeNode>& children, const std::vector<ExpressionTreeNode>& childDerivs, const std::string& variable) const {
diff --git a/src/lepton/Operation.h b/src/lepton/Operation.h
index 4f58f79d72427356f4181cbce0569634e522aefa..a1faab983475502217a8424371bc4ec903219611 100644
--- a/src/lepton/Operation.h
+++ b/src/lepton/Operation.h
@@ -96,7 +96,7 @@ public:
      * can be used when processing or analyzing parsed expressions.
      */
     enum Id {CONSTANT, VARIABLE, CUSTOM, ADD, SUBTRACT, MULTIPLY, DIVIDE, POWER, NEGATE, SQRT, EXP, LOG,
-             SIN, COS, SEC, CSC, TAN, COT, ASIN, ACOS, ATAN, SINH, COSH, TANH, ERF, ERFC, STEP, DELTA, SQUARE, CUBE, RECIPROCAL,
+             SIN, COS, SEC, CSC, TAN, COT, ASIN, ACOS, ATAN, SINH, COSH, TANH, ERF, ERFC, STEP, DELTA, NANDELTA, SQUARE, CUBE, RECIPROCAL,
              ADD_CONSTANT, MULTIPLY_CONSTANT, POWER_CONSTANT, MIN, MAX, ABS, FLOOR, CEIL, SELECT};
     /**
      * Get the name of this Operation.
@@ -177,6 +177,7 @@ public:
     class Erfc;
     class Step;
     class Delta;
+    class Nandelta;
     class Square;
     class Cube;
     class Reciprocal;
@@ -862,7 +863,29 @@ public:
         return new Delta();
     }
     double evaluate(double* args, const std::map<std::string, double>& variables) const {
-        return (args[0] == 0.0 ? 1.0 : 0.0);
+        return (args[0] == 0.0 ? 1.0/0.0 : 0.0);
+    }
+    ExpressionTreeNode differentiate(const std::vector<ExpressionTreeNode>& children, const std::vector<ExpressionTreeNode>& childDerivs, const std::string& variable) const;
+};
+
+class LEPTON_EXPORT Operation::Nandelta : public Operation {
+public:
+    Nandelta() {
+    }
+    std::string getName() const {
+        return "nandelta";
+    }
+    Id getId() const {
+        return NANDELTA;
+    }
+    int getNumArguments() const {
+        return 1;
+    }
+    Operation* clone() const {
+        return new Nandelta();
+    }
+    double evaluate(double* args, const std::map<std::string, double>& variables) const {
+        return (args[0] == 0.0 ? std::numeric_limits<double>::quiet_NaN() : 0.0);
     }
     ExpressionTreeNode differentiate(const std::vector<ExpressionTreeNode>& children, const std::vector<ExpressionTreeNode>& childDerivs, const std::string& variable) const;
 };
diff --git a/src/lepton/Parser.cpp b/src/lepton/Parser.cpp
index 240b8857bb165532a25ffbe3d5b5c5eb5c357537..72e8a54c711bdeb3c47a6ec4747a0e38049b0a57 100644
--- a/src/lepton/Parser.cpp
+++ b/src/lepton/Parser.cpp
@@ -376,6 +376,7 @@ Operation* Parser::getFunctionOperation(const std::string& name, const map<strin
         { "erfc" , Operation::ERFC },
         { "step" , Operation::STEP },
         { "delta" , Operation::DELTA },
+        { "nandelta" , Operation::NANDELTA },
         { "square" , Operation::SQUARE },
         { "cube", Operation::CUBE },
         { "recip" , Operation::RECIPROCAL },
@@ -438,6 +439,8 @@ Operation* Parser::getFunctionOperation(const std::string& name, const map<strin
             return new Operation::Step();
         case Operation::DELTA:
             return new Operation::Delta();
+        case Operation::NANDELTA:
+            return new Operation::Nandelta();
         case Operation::SQUARE:
             return new Operation::Square();
         case Operation::CUBE: