Re: use tclForce and tclBC together?

From: yun luo (luoyun724_at_gmail.com)
Date: Tue Jul 28 2009 - 14:00:58 CDT

Hi,
>
> I use tclBC to add a constant force to all the water and ions in my system.
> But I don't know how to use tclBC to add a force on the center of mass of
> the membrane in the same system. So can I use tclForce to add force on
> center of mass, and then use tclBC for ions and water? Or is there a better
> way to do it? Because my system contains 200,000 atoms. I can only get
> Benchmark time 20 days/ns (64 processes). Part of my script will be like
> below: Thank you!
>
> ######################################
> tclForces on
> tclForcesScript {
> set selgrp {}
> for {set j 1775} {$j<=3761} {incr j 1} {
> set id1 [atomid BULK $j N1]
> lappend selgrp $id1
> }
> set c [addgroup $selgrp]
>
> proc calcforces {} {
> global c
> addforce $c {0.0 0.0 -258.065}
> }
> }
>
> ######################################
>
> tclBC on
>
> tclBCScript {
> set force 0.005
> set pdbSource prod29.coor
> set tclBCScript bc.tcl
> source $tclBCScript
> }
> #######################################
>
> run $runsteps
>
>
>
>

This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 05:22:15 CST