[gmx-users] force-field parameters
David L. Bostick
dbostick at physics.unc.edu
Fri Aug 30 21:14:16 CEST 2002
You can rename the file to something that doesn't exist in the distributed
/top directory and in the top of you mdp file specify..
include = -I$GMXDATA/top -I./
although the -I./ is probably unnecessarry because I believe the current
directory is already searched when grompp puts together the topology. If
you really want to be sure you use nothing in the /top directory, just dont
include it with -I$GMXDATA/top. I think this is right although please
somebody correct me if not.
David Bostick Office: 262 Venable Hall
Dept. of Physics and Astronomy Phone: (919)962-0165
Program in Molecular and Cellular Biophysics
CB #3255 Phillips Hall dbostick at physics.unc.edu
Chapel Hill, NC 27599 http://www.unc.edu/~dbostick
On Fri, 30 Aug 2002, Rui Qiao wrote:
> Hi list:
> I am trying to study the influence of forcefield parameter on the
> simualtion results. In doing that, I change the forcefield parameters in
> the .itp file and I have put them in my working directory.
> My concern is that will Gromacs try to use the parameters in my
> working directory or it will try to use the original "itp" file Gromacs
> has (in some directory like .../share/top/)?
> Thanks a lot for your time.
> Rui Qiao
> Research Assistant
> Beckman Institute, UIUC
> 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.
More information about the gromacs.org_gmx-users