What is the error message? What version of Gromacs are you using? Can you post the entire .mdp file?
On Tue, Aug 29, 2017 at 9:34 AM, Iman Ahmadabadi <imanahmadabad...@gmail.com > wrote: > 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. > -- 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.
