[gmx-users] ffG43a2 and vdw
Mark.Abraham at anu.edu.au
Wed Apr 26 01:06:25 CEST 2006
Joanne Hanna wrote:
> In the manual (page 81) it mentions that when using a Gromos96 ff the LJ cut-off should be set at 1.4nm or more, I have been using 1.0nm, should this cause many problems?
Using a different LJ cutoff parameter from that used in parameterizing a
force field is ordinarily a bad idea. You are randomly selecting a
different physical model and guessing that it will be the same.
Presumably the gromacs manual knows what it is talking about here, and
unless you can think of a way to test both cutoffs and demonstrate no
difference, I'd be worried that a referee might throw your work away
without further consideration.
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