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Commit 24eb510d authored by Giovanni Bussi's avatar Giovanni Bussi
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Doc

I added an example similar to the one that I provided
on the mailing list about how to mimick
POINT_FROM_AXIS and PROJ_ON_AXIS

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......@@ -129,6 +129,39 @@ create. The equivalent of the AND operator is the product: `step(1.0-x)*step(x-0
only equal to 1 when x is between 0.5 and 1.0. By combining negation and AND you can obtain an OR. That is,
`1-step(1.0-x)*step(x-0.5)` is only equal to 1 when x is outside the 0.5-1.0 interval.
MATHEVAL can be used in combination with \ref DISTANCE to implement variants of the
DISTANCE keyword that were present in PLUMED 1.3 and that allowed to compute
the distance of a point from a line defined by two other points, or the progression
along that line.
\verbatim
# take center of atoms 1 to 10 as reference point 1
p1: CENTER ATOMS=1-10
# take center of atoms 11 to 20 as reference point 2
p2: CENTER ATOMS=11-20
# take center of atoms 21 to 30 as reference point 3
p3: CENTER ATOMS=21-30
# compute distances
d12: DISTANCE ATOMS=p1,p2
d13: DISTANCE ATOMS=p1,p3
d23: DISTANCE ATOMS=p2,p3
# compute progress variable of the projection of point p3
# along the vector joining p1 and p2
# notice that progress is measured from the middle point
onaxis: MATHEVAL ARG=d13,d23,d12 FUNC=(0.5*(y^2-x^2)/z) PERIODIC=NO
# compute between point p3 and the vector joining p1 and p2
fromaxis: MATHEVAL ARG=d13,d23,d12,onaxis VAR=x,y,z,o FUNC=(0.5*(y^2+x^2)-o^2-0.25*z^2) PERIODIC=NO
PRINT ARG=onaxis,fromaxis
\endverbatim
Notice that these equations have been used to combine \ref RMSD
from different snapshots of a protein so as to define
progression (S) and distance (Z) variables \cite perez2015atp.
*/
//+ENDPLUMEDOC
......
......@@ -2183,3 +2183,14 @@ number = {11},
pages = {5062-5067},
year = {2015}
}
@article{perez2015atp,
title={ATP dependent NS3 helicase interaction with RNA: insights from molecular simulations},
author={P{\'e}rez-Villa, Andrea and Darvas, Maria and Bussi, Giovanni},
journal={Nucleic Acids Research},
volume={43},
number={18},
pages={8725},
year={2015},
publisher={Oxford University Press}
}
......@@ -257,7 +257,7 @@ equivalent. You should read the documentation for the PLUMED 2 Action.
</TR>
<TR>
<TD> DISTANCE </TD>
<TD> \ref DISTANCE </TD>
<TD> \ref DISTANCE - POINT_FROM_AXIS and PROJ_ON_AXIS can be reproduced with \ref DISTANCE and \ref MATHEVAL </TD>
</TR>
<TR>
<TD> POSITION </TD>
......
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