Dear all, I ran a 1ns simulation in SW water (polarizable model) under NPT (P=1 bar , T=300 K) conditions.
I checked the density and had a constant plateau value around 640 g/L , which is obviously too low. I used the flexible and rigid version (520 solvent molecules), with isotropic polarizability and used an integrationstep of 0.5 fs (flexible) respectively 1 fs (rigid model). The other parameters are taken as following : emtol = 0.1 emstep = 0.002 xtc_precision = 100000 nstlist = 10 ns_type = grid rlist = 1.0 rcoulomb = 1.0 rvdw = 1.4 vdwtype = cut-off coulombtype = PME fourierspacing = 0.12 pme_order = 4 optimize_fft = yes tcoupl = Berendsen tc-grps = Protein SOL tau_t = 0.1 0.1 ref_t = 300 300 Pcoupl = Berendsen tau_p = 5 compressibility = 4.5e-5 ref_p = 1.0 What I have to change in order to reproduce the correct densities (~1Kg/L) as reported in JPCB Vol 105 No.13 (2001) ? Thank you for your time Sang Min _______________________________________________ gmx-users mailing list [email protected] http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [email protected]. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
