[gmx-users] OPLS-AA settings

[B. Nick]

Dear all,

I want to use the oplsaa force field to model a PA66 chain.
I have introduced an entry for the monomeric unit in the
ffoplsaa.rtp file. Unfortunately, I found same confusing
statements of the parameter settings in the user-list
and the manual.

After using pdb2gmx to create a topol.top file,
do I have to set nrexcl = 2 and delete the [pairs]
section in the topol.top file manually?

My [defaults] sections in the ffoplsaa.itp file looks
like:
[ defaults ]
; nbfunc      comb-rule    gen-pairs    fudgeLJ fudgeQQ
1              2           yes          0.5     0.5
Can I leave this as it is?

Thanks in advance,
Gitta




-- 
Dr. Birgitta Nick
DWI an der RWTH Aachen
Veltmanplatz 8
52062 Aachen, Germany