Dear Gromacs, I am performing 370 K MD based on Justin's tutorial. http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/gmx-tutorials/lysozyme/index.html
After "Step Five: Energy Minimization", I need to do NVT, NPT and a production run. I think I need to change 300 K to 370 K in three mdp files. Specifically, 1) In the NVT: ref_t = 370 370 ; reference temperature, one for each group, in K gen_temp = 370 ; temperature for Maxwell distribution 2) In the NPT: ref_t = 370 370 ; reference temperature, one for each group, in K 3) In the production run: ref_t = 300 300 ; reference temperature, one for each group, in K Can I ask if these are the adjustments I need to do, and if there are something else I need? Thank you. Yours sincerely Cheng -- 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.
