On Tue, Mar 14, 2017, JinpengYang wrote:
>
> The frcmod file produced by Parmchk: CA-CA-CA-HA 1 6.650 180.000
> 2.000 same as X-c2-c2-X
> When I check gaff.dat,the corresponding parameters of the dihedral
> angle is:
>
> X -c2-c2-X 4 26.600 180.000 2.000
> Why is the parameter different ? Your any advise will help me a lot.
These just look different, but they are actually the same. The V-phi weight
for a torsional term is 6.65/1 in the first case, and 26.6/4 in the second.
Those are really the same.
See the description of the IDIVF parameter here:
http://ambermd.org/formats.html#parm.dat
...good luck...dac
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Received on Mon Mar 13 2017 - 19:30:03 PDT
