[gmx-users] Melittin in methanol...

Justin A. Lemkul jalemkul at vt.edu
Sat Jan 31 06:42:36 CET 2009

sharada wrote:

> rlist               =  0.5
> rcoulomb            =  1.4
> rvdw                =  0.8

You are using cut-off electrostatics by default, so you are probably getting 
some bad artifacts (use PME instead).  Also, the values of rlist, rcoulomb, and 
rvdw you are using do not correspond to those for which the Gromos96 force field 
was derived.  These make no sense.  Refer to the original literature for 
whichever parameter set you decided to use.



Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


More information about the gromacs.org_gmx-users mailing list