[gmx-users] Has the forces for virtual sites in the trr file been reditributed?

[David van der Spoel]

Pu Liu wrote:
> Dear GROMACS list members,
> 
>   I have another question on the force data in trr files.
> 
>   For the TIP4P model,  there is one virtual site. I am wondering if the 
> forces on the virtual sites and the other related atoms have been 
> redistributed before they are written in the trr file.
> 
Yes they have. You can also see that the force on the virtual site is zero.
>  Thank you very much!
> 
> Pu
> 
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-- 
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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