[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!
> Express yourself instantly with MSN Messenger! Download today it's FREE!
> gmx-users mailing list gmx-users at gromacs.org
> 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