Dear gromacs users I run 20 ns MD simulation for protein mutant complexes. In RMSD analysis at ~9 ns sudden increase in the deviation was observed from 0.2 nm to 1.7 nm and immediate fall was observed.
I rerun the 20 ns simulation for the same molecule with same procedure. While analyzing the RMSD sudden increase in the deviation was observed (0.2 nm to 1.7 nm) at the simulation period of ~12 ns. So i want to know the reason For sudden rise and fall in RMSD values. Next, in first MD run this deviation was observed at ~9 ns (0.2 nm to 1.7 nm) but while rerun the molecule with same procedure this deviation was observed at ~12 ns. -- Regards N.NagaSundaram -- 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
