[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
UNC-Chapel Hill
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.
> 	sincerely,
> 	Rui
> ------------------------
> Rui Qiao
> Research Assistant
> Beckman Institute, UIUC
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