Dear All,
I am confused about the proper choice of non-bonded parameters for simulating the CHARMM force field in GROMACS. With other packages I use VDW-switch and PME with both VDW and the direct space coulomb cut-off at 1.2 and a neighbor-list cut-off of 1.4. The requirement in GROMACS that rlist=rcoulomb seems to make that parameter set impossible (unless one uses PME-switch, which is recommended against in the manual and not consistent with the original force field parameterization). I have seen a suggestion to use rvdw=rcoulomb=rlist=1.2, but grompp complains unless rlist>rvdw under VDW-switch. That seems like a reasonable complaint, but I am new to GROMACS and wonder if I'm missing something. What is the recommended set of non-bonded parameters? Thanks in advance, Mike Hagan --------------------------------------------------------- Physics Department Brandeis University http://www.brandeis.edu/departments/physics/hagan/index.html ---------------------------------------------------------
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