Hi there, I'd like to fit a set of force field parameters (100+) to a set of several ab initio force calculations. I've noticed that ffscan is tailored to this purpose, but I don't know how to use it, so I wrote a script that tries to fit the force field parameters using some numerical optimization techniques.
Every time I vary one of the force field parameters, I need to call grompp and mdrun and run a single-point calculation to get the force. (a small detail: I use "rerun" so I only need to call mdrun once for a batch of geometries with the parameters fixed). The optimization techniques all work by varying the force field parameters and comparing the forces that come out; thus, I need to call grompp and mdrun many thousands of times, with the only thing modified being the force field parameters. It turns out that repeatedly calling mdrun and grompp uses up a lot of computer resources, and takes up most of the time involved in the optimization. Is there a method out there for rapidly running several force calculations on the same molecular geometry/topology, with only the force field parameters modified (perhaps with only a single call of grompp or mdrun)? Thanks a lot!! - Lee-Ping _______________________________________________ gmx-users mailing list [email protected] http://www.gromacs.org/mailman/listinfo/gmx-users 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 [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
