From: Nate Walkins (walkinsnate_at_gmail.com)
Date: Sun Jun 03 2018 - 09:55:29 CDT
Hello NAMD users,
I am trying to find a way in which to update an atom's position according
to a different equation of motion at each time step using tclForces.
Basically I would like move the entire system and then at each time step
iteratively update the position of the atom using a newly calculated force
that must be updated at each iteration until some condition is met.
I tried calling loadtotalforces multiple times throughtout the calcforces
procedure after adding a new force but it did not appear to update.
Ideally the script would look something like the following (this is for a
single atom, but eventually will scale to include all of the same type),
but if anyone knows of a better way I'm all ears.
tclForces on
tclForcesScript {
set atoms {4}
addatom 4
proc calcforces {} {
global atoms
enabletotalforces
loadmasses masses
if {[getstep] > 0} {
foreach atom $atoms {
while {condition not met} {
loadcoords coords
loadtotalforces forces
set force {$forces($atom)}
$coords($atoms) = New Position
}
}
}
}
}
Any help or suggestions are greatly appreciated, thanks!
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