Re: Incompatibility between colvars and tclforces?

From: Jérôme Hénin (jhenin_at_ifr88.cnrs-mrs.fr)
Date: Wed Mar 30 2011 - 06:23:42 CDT

Hi Francesco,

In my latest tests, colvars and TclForces worked fine together. I am
confused about the recent thread you started, where several different
things seemed to be happening at once.
Can you please describe precisely a test case that failed?

Best,
Jerome

On 30 March 2011 12:04, Francesco Pietra <chiendarret_at_gmail.com> wrote:
> Hi:
>  I have found obstacles in trying to use colvars while applying
> tcforces (of course to different atoms than those involved in
> colvars). I have posted the problem in the last few days, yesterday
> more definitely.
>
> Although it may be too early to hope for advice about my question, I
> am wondering now whether there may be a general incompatibility
> between colvars and tclforces.  My aim is to restraint some distances
> in the protein and its ligands while applying tcl forces to another
> ligand inside the protein. If the combination colvars-tclforces can
> not be practicized, is that a different approach to the problem? This
> implies that restraining those distances is a sine-qua-non condition
> for running a correct MD.
>
> thanks
> francesco pietra
>
>

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