Dear Justin & Mark Thank you for your previous reply I am doing Simulation of CNT wrapped By Cyclic Peptide in Water For that I have used the Parameters as follows for my production run ns_type = grid nstlist = 5 rlist = 1.8 rcoulomb = 1.2 vdwtype = Shift rvdw = 1.2 coulombtype = Reaction-Field-zero pme_order = 4 fourierspacing = 0.16 pcoupl = Parrinello-Rahman pcoupltype = semiisotropic (Because My system is Composed of both pure Hydrophobic(CNT) & Hydrophilic IProtein) part and Immersed in water) tau_p = 2.0 ref_p = 1.0 1.0 compressibility = 4.5e-5 4.5e-5
It run well But How to check is all these parameters are wright or wrong? Is Theer is Any thumb rule to Assign parameters ? Because My system is Composed of both pure Hydrophobic(CNT) & Hydrophilic IProtein) part and Immersed in water so I have Selected semiisotropic What are the parameters Should i Concentrate and How to choose its value carefully & rationally ? -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * 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
