On 2/14/13 11:54 AM, Abhishek Acharya wrote:
Hello Justin
Thank you very much for your effort and help. I will try adding new
parameter corresponding to the errors. Meanwhile just out of curiosity and
possible need, what should be done in case no matching parameters are
found for the missing dihedrals? I see that there are 6 fields in the
dihedrals section of ffbonded.itp. How do we calculate these parameters
for new dihedrals ?
Refer to the primary literature for your chosen force field and follow whatever
the procedure is.
-Justin
--
========================================
Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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