Hi, I'm new to both Gromacs and OPLS. I have always used CHARMM or AMBER before so am a bit confused about some idiosyncrasies.
When I go to a production run on my system (a protein in a truncated octahedron box of Tip4 water) I have removed all constraints. When I run grompp, I get an error telling me that a bond between a HG proton and OG oxygen of protein has an oscillation period of 9e-3 ps and is incompatible with my 1 fs time step. I am used to being able to run a completely unconstrained simulation with a 1 fs time step… so I'm assuming this is a property of OPLS-AA? Could someone please let me know what the bond constraint requirements are for OPLS-AA and GROMOS forcefields (I'm going to need to use that next). I can't seem to find this information by searching but imagine its on a website somewhere? Thanks a lot, Erik ________________________________ Email Disclaimer: www.stjude.org/emaildisclaimer Consultation Disclaimer: www.stjude.org/consultationdisclaimer -- 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
