Dear gromacs users, I have gone through one gromacs tutorial of md simulation in solvent. Where they mentioned that successive removal of position restrain. In other words first they have done NPT ensemble with 1000 1000 1000 energy constants, then re executed the NPT ensemble with 100 100 100 energy constants and finally third time they ran the NPT ensemble with 10 10 10 energy constants. After this run they have stated the real MD production run with position restraint. But I have done NPT ensemble only with 1000 1000 1000 force constant and then I removed the complete position restrains before MD production run. My question comes here, Is there any difference between their methodology and my methodology?
Thanks in advance Surya Graduate student India. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
