Dear All Users, I'm calculating the surface tension of the water, my box contains almost 5000 water molecule in the middle of that. Through NVT equilibration, I got reasonable results for surface tension but when I use NPT for my system, the system crashes every time. The pressure coupling options are in the following:
pcoupltyp = surface-tension tau_p = 0.5 0.5 & 1.0 1.0 & 2.0 2.0 (Crashing with all three values) ref_p = 1440 1.0 compressibility = 4.46e-5 0 first ref-p value is 720*2 = 1440. 720 is the surface tension of water in 298.15. Now, I'm going to use semiisotropic for P-coupling: pcoupltyp = semiisotropic tau_p = 0.5 ref_p = 1.0 1.0 compressibility = 4.46e-5 0 Could I have any recommendation about my problem with surface-tension pcoupltyp? Am I right with semiisotropic options? Respectfully, Iman Ahmadabadi -- 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.
