From: Mauricio Carrillo Tripp (trippm_at_wabash.edu)
Date: Mon Jul 05 2004 - 14:47:51 CDT
Hi all, I'm not sure this went through last time (I haven't got any
replies) , so I'm sending it again with more coments...
Is there a way to keep the system's center of mass position fixed at a
certain point (e.g. origin) ?
is there a command in NAMD to accomplish this or do I have to write a
script? How do I do it?
Reading the manual I found in section 6.7.3 and 6.7.6 (Options for
conformational
restraints and Examples, Fixed restraints page 80) that I can do something
like
urestrain {
posi group {(*,*,*)} kf=20 ref=(0,0,0)
}
I'm not sure about the *'s though, should I use {all} instead?
Would this work?
Afterall, all I want to do is to keep the COM from moving in the Z
direction... it should be something quite simple, but I'm not sure
how to do it.
Thanks for any help
--------------------------------------------------
Mauricio Carrillo Tripp
Chemistry Department
Wabash College
http://chem.acad.wabash.edu/~trippm
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