[gmx-users] Help with RB dihedrals implementation
Jones de Andrade
johannesrs at gmail.com
Fri Jul 27 18:11:36 CEST 2007
Well, I just tried something different, and it "worked".
Found on the net that the 3.3.1 version of gromacs allows me to use sum of
different periodic potential for the same dihedral, making it unecessary to
use RBs. So, if I write the dihedrals in the form:
F CT CT F 1 0.00 0.0000
F CT CT F 1 180.00 5.20800
X CT CT X 1 0.00 0.6530
The first two potential will sum up together to describe the dihedral of
F-CT-CT-F, while all other dihecrals centered in a bond CT-CT will be
defined by the potential described in the fourth line, correct?
If anyone could confirm or deny it for me that would be really helpfull.
Thanks a lot in advance for everything.
On 7/27/07, Mark Abraham <Mark.Abraham at anu.edu.au> wrote:
> Jones de Andrade wrote:
> > Hi Mark.
> > Thanks a lot.
> > I'm already trying to find some clue in the manual. Anyway, what sort of
> > extra information could be usefull?
> Not off the top of my head. Please post your .top file, and the section
> of the .itp file you've modified, including its "[ header ]".
> gmx-users mailing list gmx-users at gromacs.org
> 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 gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the gromacs.org_gmx-users