Hello gmx-users, I wrote a script to perform a simulation on my Ubuntu 10.04 machine running Gromacs 4.0.7. At the beginning of the script I convert the system from pdb coordinates to gro using pdb2gmx. I am using the GROMOS 45a3 forcefield, specified by -ff G45a3 and it works great.
pdb2gmx -f na.0.pdb -o na_initial.0.gro -ff G45a3 -water spce However, when I move the script to a Mac OS X 10.6 machine running Gromacs 4.5.4, I get the following error: Fatal error: Could not find force field 'G45a3' in current directory, install tree, or GMXDATA path The forcefield is definitely on the system and works perfectly if I don't specify the -ff argument, and instead use the interactive selection. I even copied the file to the local working directory, put it in a subdirectory named G45a3.ff (as described in the documentation) and still got the error. I also tried modifying the GMXDATA path (it was blank) to the path that contains ffG45a3.itp in /usr/share. No luck there either. Anyone have any ideas? Thanks, Keith -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/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/Support/Mailing_Lists
