From: Jérôme Hénin (jerome.henin_at_ibpc.fr)
Date: Mon Mar 06 2017 - 14:23:24 CST
Hi Sebastian,
This sounds like a job for a scripted collective variable restraint.
<http://colvars.github.io/colvars-refman-namd/colvars-refman-namd.html#x1-810006.10>
Define a variable named d made of a distance component between the two
molecules, enable scriptedColvarForces, and then this Tcl procedure should
do the trick:
proc calc_colvar_forces { ts } {
set omega 42.
set A 42.
cv colvar d addforce [expr {$A * cos($omega * $ts)}]
}
Best,
Jerome
On 6 March 2017 at 20:56, The Cromicus Productions <
thecromicusproductions_at_gmail.com> wrote:
> Hi everyone,
>
> I would like to consider the center of mass of two molecules and apply a
> force F=Acos(wt) in the direction between the CMs to separate and get them
> back. Is this possible in NAMD? Any suggestion about how to do it?
> Thank you very much,
>
> Sebastian
>
This archive was generated by hypermail 2.1.6 : Mon Dec 31 2018 - 23:20:09 CST