R. A. wrote: > Dear Users > I m trying to simulate a structure (not a protein) which is not > parametrized in oplsaa FF. I created the structure using PRODRG and > included the results of *.itp from PRODRG to ffoplsaa.rtp file and > tried to use available oplss_xxx for my atom type near to those ones > already exists in *.atp. I also optimized my structure at RHF/6-31G* > level and calculated the charge using resp. Then updated ffoplsaa.rtp > using this calculated charge. By refering to the mailing list it seems > that I need to modify bn.itp and nob.itp file as well (?!). I m just > wonder if anybody use PRODRG how he/she parametrized FF. As I m new in > GROMACS and any tutorial or procedure to follow will help me so much. > Thank you in advance for any ideas or comments. As far as I know PRODRG doesn't produce itp files comparable with OPLS, so you need to use something else or manual modifications.
Ran. _______________________________________________ gmx-users mailing list gmx-users@gromacs.org 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 gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
