[gmx-users] custom version of ffgmx* files

David spoel at xray.bmc.uu.se
Tue Jun 25 16:56:50 CEST 2002

On Tue, 2002-06-25 at 16:44, Valentin Gogonea wrote:
> Dear Gromacs users,
> I am trying to run gromacs at NCSA Supercomputer Center (University of 
> Illinois) but I need to use custom made  ffgmx* files. I know that you 
> can modify ffgmx.itp, but I cannot actually modify this file because I 
> do not have writing permission (is owned). I doubt that the sys admin 
> will modify it for me because it is shared by other users too. Is there 
> any way (environment variable?) to change the directory (at NCSA: 
> /usr/apps/chemistry/gromacs/share/top) from where the ffgmx.itp file is 
> read?
THis is easy. Either put the appropriate files in your working directory
or make a special directory and point an environment variable GMXLIB at
setenv GMXLIB /home/valentin/gromacs

or something like that.

> Thank you for your help.
> Valentin
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Groeten, David.
Dr. David van der Spoel, 	Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576,  	75123 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://zorn.bmc.uu.se/~spoel

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