From 6a9437e93720851286d87fc110d5167e70ee8a57 Mon Sep 17 00:00:00 2001 From: davidebr <davide.branduardi@gmail.com> Date: Mon, 19 Nov 2012 19:40:10 +0100 Subject: [PATCH] corrected rt37 rt38 rt35 rt39 rt40 --- regtest/rt35/config | 4 +++- regtest/rt35/plumed.dat | 6 +++--- regtest/rt37/config | 3 ++- regtest/rt37/plumed.dat | 6 +++--- regtest/rt38/config | 3 ++- regtest/rt38/plumed.dat | 2 +- regtest/rt39/config | 3 ++- regtest/rt39/plumed.dat | 4 ++-- regtest/rt40/config | 3 ++- regtest/rt40/plumed.dat | 4 ++-- 10 files changed, 22 insertions(+), 16 deletions(-) diff --git a/regtest/rt35/config b/regtest/rt35/config index 45386cb93..ec1203c7a 100644 --- a/regtest/rt35/config +++ b/regtest/rt35/config @@ -1,2 +1,4 @@ type=driver -arg="--plumed plumed.dat --stride 10 --timestep 0.005 --ixyz ../../trajectories/diala_traj_nm.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +arg="--plumed plumed.dat --stride 10 --timestep 0.005 --ixyz diala_traj_nm.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +extra_files="../trajectories/diala_traj_nm.xyz ../trajectories/path_msd/frame_1.dat ../trajectories/path_msd/frame_21.dat ../trajectories/path_msd/frame_42.dat " + diff --git a/regtest/rt35/plumed.dat b/regtest/rt35/plumed.dat index 327e58458..08006d14c 100644 --- a/regtest/rt35/plumed.dat +++ b/regtest/rt35/plumed.dat @@ -1,6 +1,6 @@ -t1: RMSD REFERENCE=../../trajectories/path_msd/frame_1.dat TYPE=OPTIMAL SQUARED -t2: RMSD REFERENCE=../../trajectories/path_msd/frame_21.dat TYPE=OPTIMAL SQUARED -t3: RMSD REFERENCE=../../trajectories/path_msd/frame_42.dat TYPE=OPTIMAL SQUARED +t1: RMSD REFERENCE=frame_1.dat TYPE=OPTIMAL SQUARED +t2: RMSD REFERENCE=frame_21.dat TYPE=OPTIMAL SQUARED +t3: RMSD REFERENCE=frame_42.dat TYPE=OPTIMAL SQUARED p2: FUNCPATHMSD ARG=t1,t2,t3 LAMBDA=500.0 PRINT ARG=t1,t2,t3,p2.s,p2.z STRIDE=1 FILE=colvar FMT=%8.4f DUMPDERIVATIVES ARG=p2.s,p2.z STRIDE=1 FILE=deriv FMT=%8.4f diff --git a/regtest/rt37/config b/regtest/rt37/config index 45386cb93..e53299d7a 100644 --- a/regtest/rt37/config +++ b/regtest/rt37/config @@ -1,2 +1,3 @@ type=driver -arg="--plumed plumed.dat --stride 10 --timestep 0.005 --ixyz ../../trajectories/diala_traj_nm.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +arg="--plumed plumed.dat --stride 10 --timestep 0.005 --ixyz diala_traj_nm.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +extra_files="../trajectories/diala_traj_nm.xyz ../trajectories/path_msd/frame_1.dat ../trajectories/path_msd/frame_21.dat ../trajectories/path_msd/frame_42.dat " diff --git a/regtest/rt37/plumed.dat b/regtest/rt37/plumed.dat index 94aa01be3..f84f21d1a 100644 --- a/regtest/rt37/plumed.dat +++ b/regtest/rt37/plumed.dat @@ -1,6 +1,6 @@ -t1: RMSD REFERENCE=../../trajectories/path_msd/frame_1.dat TYPE=OPTIMAL SQUARED -t2: RMSD REFERENCE=../../trajectories/path_msd/frame_21.dat TYPE=OPTIMAL SQUARED -t3: RMSD REFERENCE=../../trajectories/path_msd/frame_42.dat TYPE=OPTIMAL SQUARED +t1: RMSD REFERENCE=frame_1.dat TYPE=OPTIMAL SQUARED +t2: RMSD REFERENCE=frame_21.dat TYPE=OPTIMAL SQUARED +t3: RMSD REFERENCE=frame_42.dat TYPE=OPTIMAL SQUARED p2: FUNCPATHMSD ARG=t1,t2,t3 LAMBDA=500.0 NEIGH_STRIDE=0.2 NEIGH_SIZE=2 PRINT ARG=t1,t2,t3,p2.s,p2.z STRIDE=1 FILE=colvar FMT=%8.4f DUMPDERIVATIVES ARG=p2.s,p2.z STRIDE=1 FILE=deriv FMT=%8.4f diff --git a/regtest/rt38/config b/regtest/rt38/config index 45386cb93..623857a99 100644 --- a/regtest/rt38/config +++ b/regtest/rt38/config @@ -1,2 +1,3 @@ type=driver -arg="--plumed plumed.dat --stride 10 --timestep 0.005 --ixyz ../../trajectories/diala_traj_nm.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +arg="--plumed plumed.dat --stride 10 --timestep 0.005 --ixyz diala_traj_nm.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +extra_files="../trajectories/diala_traj_nm.xyz ../trajectories/path_msd/frame_1.dat " diff --git a/regtest/rt38/plumed.dat b/regtest/rt38/plumed.dat index f6199a017..9a8ebb3f7 100644 --- a/regtest/rt38/plumed.dat +++ b/regtest/rt38/plumed.dat @@ -1,4 +1,4 @@ -t1: RMSD REFERENCE=../../trajectories/path_msd/frame_1.dat TYPE=OPTIMAL SQUARED +t1: RMSD REFERENCE=frame_1.dat TYPE=OPTIMAL SQUARED MOVINGRESTRAINT ... ARG=t1 STEP0=0 AT0=1. KAPPA0=100.0 diff --git a/regtest/rt39/config b/regtest/rt39/config index a7b263882..1a76fc9e1 100644 --- a/regtest/rt39/config +++ b/regtest/rt39/config @@ -1,2 +1,3 @@ type=driver -arg="--plumed plumed.dat --stride 50 --timestep 0.005 --ixyz ../../trajectories/diala_traj_nm.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +arg="--plumed plumed.dat --stride 50 --timestep 0.005 --ixyz diala_traj_nm.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +extra_files="../trajectories/diala_traj_nm.xyz ../trajectories/path_msd/all.pdb " diff --git a/regtest/rt39/plumed.dat b/regtest/rt39/plumed.dat index 05a2a2444..b88c67d6e 100644 --- a/regtest/rt39/plumed.dat +++ b/regtest/rt39/plumed.dat @@ -1,4 +1,4 @@ -p2: PATHMSD REFERENCE=../../trajectories/path_msd/all.pdb LAMBDA=69087 -p3: PATHMSD REFERENCE=../../trajectories/path_msd/all.pdb LAMBDA=69087 NEIGH_SIZE=8 NEIGH_STRIDE=0.2 +p2: PATHMSD REFERENCE=all.pdb LAMBDA=69087 +p3: PATHMSD REFERENCE=all.pdb LAMBDA=69087 NEIGH_SIZE=8 NEIGH_STRIDE=0.2 PRINT ARG=p2.sss,p2.zzz,p3.sss,p3.zzz STRIDE=1 FILE=colvar FMT=%8.4f DUMPDERIVATIVES ARG=p2.sss,p2.zzz,p3.sss,p3.zzz STRIDE=1 FILE=deriv diff --git a/regtest/rt40/config b/regtest/rt40/config index a7b263882..c5f67be26 100644 --- a/regtest/rt40/config +++ b/regtest/rt40/config @@ -1,2 +1,3 @@ type=driver -arg="--plumed plumed.dat --stride 50 --timestep 0.005 --ixyz ../../trajectories/diala_traj_nm.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +arg="--plumed plumed.dat --stride 50 --timestep 0.005 --ixyz diala_traj_nm.xyz --dump-forces forces --dump-forces-fmt=%10.6f" +extra_files="../trajectories/diala_traj_nm.xyz ../trajectories/path_msd/allv.pdb " diff --git a/regtest/rt40/plumed.dat b/regtest/rt40/plumed.dat index a40af9f50..38ef8ed36 100644 --- a/regtest/rt40/plumed.dat +++ b/regtest/rt40/plumed.dat @@ -1,4 +1,4 @@ -p2: PROPERTYMAP REFERENCE=../../trajectories/path_msd/allv.pdb PROPERTY=X,Y LAMBDA=69087 -p3: PROPERTYMAP REFERENCE=../../trajectories/path_msd/allv.pdb PROPERTY=X,Y LAMBDA=69087 NEIGH_SIZE=8 NEIGH_STRIDE=0.2 +p2: PROPERTYMAP REFERENCE=allv.pdb PROPERTY=X,Y LAMBDA=69087 +p3: PROPERTYMAP REFERENCE=allv.pdb PROPERTY=X,Y LAMBDA=69087 NEIGH_SIZE=8 NEIGH_STRIDE=0.2 PRINT ARG=p2.X,p2.Y,p2.zzz,p3.X,p3.Y,p3.zzz STRIDE=1 FILE=colvar FMT=%8.4f DUMPDERIVATIVES ARG=p2.X,p2.Y,p2.zzz,p3.X,p3.Y,p3.zzz STRIDE=1 FILE=deriv -- GitLab