[gmx-users] Are the constraint forces included in the forcesoutputed in the

[David van der Spoel]

Berk Hess wrote:
> 
> 
> 
>> From: "Pu Liu" <puliu45 at hotmail.com>
>> Reply-To: Discussion list for GROMACS users <gmx-users at gromacs.org>
>> To: gmx-users at gromacs.org
>> Subject: [gmx-users] Are the constraint forces included in the 
>> forcesoutputed in the trr file? Date: Fri, 05 Jan 2007 00:34:03 +0000
>>
>> Dear GROMACS list members,
>>
>>   Could you please tell me if the constraint forces are included in 
>> the forces outputed in the trr file, or just used to propagate the 
>> system?
> 
> Constraint forces are not included.
> 
> We should state this somewhere in the manual.
> 
> Berk.
> 

I wondered about this before as well. Shouldn't we include them anyway?
It is quite important when you use the forces for e.g. computing a PMF.

-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se
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