From: Ben Adams (benny.adams1993_at_gmail.com)
Date: Wed Aug 30 2017 - 19:18:49 CDT
Dear NAMD users,
I've been looking everywhere to find a way to extract forces on a single
atom. It seems the best way is to use "tclforces". Here is that part of my
NAMD configuration file:
tclForces on
tclForcesScript {
set nter [addgroup {3}]
set cter [addgroup {4}]
proc calcforces {} {
global nter cter
loadcoords coor
loadforces forces
print nter=$forces($nter)
print nter=$coor($nter)
}
}
Unfortunately it doesn't recognize "loadforces" and I get the following
error:
FATAL ERROR: can't read "forces(g1)": no such variable
while executing
"print nter=$forces($nter)"
(procedure "calcforces" line 5)
I also tried "$forces(4)" and got the same error.
I search through mailing list. Such a problem is being reported several
times but there are no answers to them.
Can anybody help me with that?
Is there any other way beside "dcdforces" (which outputs all the atoms
together) to get forces for a single atom?
Regards,
Ben
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