Dear all, I have to parametrize As(OH)3 for simulation using gromacs. I have already optimized the molecule using Gaussian and calculated ESP charge fitting. However, I have no idea to generate the .gro and corresponding topology file for this non-standard molecule. Can anyone suggest me tool that can parametrize the molecule according to gromacs library. I have already tried on Automated topology builder (ATB) server, PRODRG server and antechamber, but every time job failed to generate parameters and coordinate file. Using antechamber, however, I successfully generated corresponding .gro file, but molecule has absolutely different geometry from original one. I deeply appreciate any suggestion.
Regards Kshatresh -- gmx-users mailing list gmx-users@gromacs.org 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 gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
