On 7/23/07, David Mobley <[EMAIL PROTECTED]> wrote:
You don't need virtual sites. That's for something else. David
Thanks a lot for your HELP! On 7/23/07, Wang Qin <[EMAIL PROTECTED]> wrote:
> Hi everyone, > I am just thinking about if in FEP calculation, I have given the > position information for dummy atoms in the directory of [atoms], do I need > to give the directory [virtual_sites] as well? Since I met a problem when I > was giving the [virtual_sites] directory and the problem went away when I > deleted it, I want to make sure if what I did is right. > Here is the informaiton from my topology file: > [atoms ] > ;nr type resnr residue atom cgnr charge mass > type_B charge_B mass_B > 21 opls_172 1 LG6 H21 21 0.4650 1.00800 > opls_999 0.0000 1.00800 > 22 opls_172 1 LG6 H22 22 0.4650 1.00800 > opls_999 0.0000 1.00800 > ;opls_999 is defined by myself with an atomtype "V" and 0 charge 0 mass > then is this directory necessary? > [virtual_sites3] > ;Site from from from funct theta d > 21 10 2 1 3 108 0.109 > 22 11 4 3 3 108 0.109 > > I am quite confused. Please help. > > Regards, > Qin > > > _______________________________________________ > gmx-users mailing list [email protected] > http://www.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at http://www.gromacs.org/search before posting! > Please don't post (un)subscribe requests to the list. Use the > www interface or send it to [EMAIL PROTECTED] > Can't post? Read > http://www.gromacs.org/mailing_lists/users.php > _______________________________________________ gmx-users mailing list [email protected] http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
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