Dear Justin , Thank you for your Previous useful reply I Have used the Lincs Alogrithim for NPT Equlibration MD. But For Main MD I would like to use Shake Algorithim With Shake _tol = 0.00001 with continuation = yes
Is it Correct to use two algorithm for simulation of same system (NPT, longMD) To which extent Will it Affect the result (Free energy)? Because I am doing Free energy calculation Based on Essential Dynamics ? Is it possible Thanks In advance With Regards S.Vidhyasankar -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Only plain text messages are allowed! * 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
