[gmx-users] ffG43a2 and vdw

Mark Abraham Mark.Abraham at anu.edu.au
Wed Apr 26 01:06:25 CEST 2006

Joanne Hanna wrote:
> Hi 
> 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.


More information about the gromacs.org_gmx-users mailing list