> Hi, > > I have scaled the non-bonded parameters(charges and epsilon) of tip3p atoms > in ffnonbonded.itp file(charmm forcefield). They are scaled by a ratio of > 3/5.
What's the idea behind this scaling please? >The simulation is then run at 500K for the protein water system. The > temperature exploded after first 20 steps. This does not happen if I run the > simulations with the unscaled parameters. I have also tried this with T=400 > and temperature remains stable. Do you run NPT or NVT here? I believe the decrease of time-step can solve any problem with a poorly equilibrated system. Vitaly Chaban, Ph.D. -- 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
