Re: [gmx-users] How to modify code so that rlist > rcoulomb

Berk, Thanks for the link to discussion related to the same topic. It was really helpful in understanding the details of implementation and what options are suitable. What I meant by shifting the potential was that the potential is changed from the original form. From gromacs manual, "There

[gmx-users] How to modify code so that rlist > rcoulomb

Hi Berk, Thanks for your response. I am trying to simulate the following options, ns_type = grid rlist= 3.2 coulombtype = pme rcoulomb = 1.0 vdw-type= cut-off rvdw = 3.0 fourierspacing = 0.12 pme_order = 4 ewald_rtol = 1e-5 optimize

[gmx-users] How to modify code so that rlist > rvdw > rcoulomb

Hi All, I want to simulate a system for which rvdw > rcoulomb and to account for LJ interactions correctly rlist should be greater than rvdw (if nstist != 1). For current gromacs setup rlist should be equal to rcoulomb. I searched the mailing list and there has been several discussions re

[gmx-users] How to modify code so that rlist > rcoulomb

Hi All, I want to simulate a system for which rvdw > rcoulomb and to account for LJ interactions correctly rlist should be greater than rvdw (if nstist != 1). For current gromacs setup rlist should be equal to rcoulomb. I searched the mailing list and there has been several discussions re