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,
Tingting
Sent from [1]Mail for Windows 10
References
1.
https://go.microsoft.com/fwlink/?LinkId=550986
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Received on Sun Mar 22 2020 - 15:30:02 PDT
