Hello Amber Users,
I am trying to generate 'frcmod' file for a
molecule by looking at the literature. For barrier height, in literature
they mentioned three values (V1,V2 and V3, i.e., triple cosine potential)
and out of this V1 is positive and other two (V2 and V3) are negative. Which
one should I choose to mention in Amber 'frcmod' file and How can I get the
angle and periodicity corresponding to V1,V2 and V3 that is not there in
literature?. I am using Amber 9.0 version.
Thanks in Advance
Aneesh
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Received on Wed Oct 29 2008 - 05:12:04 PDT
