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

David van der Spoel spoel at xray.bmc.uu.se
Thu Jan 11 21:58:27 CET 2007

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
> _________________________________________________________________
> Express yourself instantly with MSN Messenger! Download today it's FREE! 
> http://messenger.msn.click-url.com/go/onm00200471ave/direct/01/
> _______________________________________________
> gmx-users mailing list    gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please don't post (un)subscribe requests to the list. Use the www 
> interface or send it to gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php

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

More information about the gromacs.org_gmx-users mailing list