Hi Xiaoquan
You add it on the end of the dihedral terms in either parmXX.dat or frcmod
files.
See for example $AMBERHOME/dat/leap/parm/lipid11.dat
cA-cA-cA-cA 1 0.18 0.0 -3.000 SCEE=1.2
SCNB=2.0 Lipid 11 v1.0 (GAFF c3-c3-c3-c3)
cA-cA-cA-cA 1 0.25 180.0 -2.000 SCEE=1.2
SCNB=2.0 Lipid 11 v1.0 (GAFF c3-c3-c3-c3)
cA-cA-cA-cA 1 0.20 180.0 1.000 SCEE=1.2
SCNB=2.0 Lipid 11 v1.0 (GAFF c3-c3-c3-c3)
cA-cA-cA-cC 1 0.1556 0.0 3.000 SCEE=1.2
SCNB=2.0 Lipid 11 v1.0 (GAFF X -c3-c3-X )
Same format for frcmod files. I.e. standard dihedral term followed by
SCEE=a.b SCNB=c.d comment of your choice.
Be sure you are using Leap from AMBERTools 13.
All the best
Ross
On 8/16/13 9:31 PM, "egeh00" <egeh00.aol.com> wrote:
>Dear all,
>
>I know AMBER could set different values of SCEE and SCNB for different
>atom pairs. But I cannot find how to do it. Could some one give me a
>tutorial or reference?
>
>Cheers,
>
>Xiaoquan Sun.
>
>2013-08-16
>
>
>
>egeh00
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Received on Fri Aug 16 2013 - 21:30:02 PDT
