[AMBER] questions about paramfit and frcmod file

From: ttz <tzhao97.gmail.com>
Date: Sun, 22 Mar 2020 17:11:30 -0500

   Dear all,

   I am currently trying to develop GAFF for cefotaxime using “paramfits”.
   There are more than 30 dihedral angles need to be optimized, so I decided
   optimized the dihedral angle parameters of one subgroup first(10 dihedral
   angles). After finishing this part, I want to keep those optimized
   parameters and then optimize another subgroup. So I change the parameters in
   the frcmod file to generate prmtop file, but there are errors saying that
   “ Error: ** No torsion terms for cc-cd-cf-n2, Error: ** No torsion terms
   for cc-ss-cc-cd”. However, there parameters do exit in the frcmod file.
   Could anyone help with this? I have attached the original and modified
   frcmod file, as well as the mol2 file.

   Thanks in advance!

   Best regards,


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Received on Sun Mar 22 2020 - 15:30:02 PDT
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