Hi
I have generated a .prep file for homocysteine and used parmchk to generate the
missing parameters. The output .frcmod is given below:
remark goes here
MASS
BOND
ANGLE
hs-sh-c1 0.000 0.000 ATTN, need revision
c1-c3-n3 67.899 109.740 Calculated with empirical approach
c1-c3-c 64.875 110.975 Calculated with empirical approach
DIHE
IMPROPER
NONBON
I want to do a MD simulation using this ligand. But i assume before that i have
to assign values to hs-sh-c1. How do i do the manual parametrization? Any help
regarding this would be highly appreciated.
Looking eagerly forward for a response.
Thanks a lot in advance.
Best regards,
Moitrayee Bhattacharyya
Molecular Biophysics Unit
Indian Institute of Science
Bangalore
India
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Received on Wed Aug 13 2008 - 06:07:50 PDT
