Dear all:
I am trying use antichamber to generate an tpr file for a special
residue. When I got the converted tpr file, I noticed that the "func" in
[dihendral] is 3, that means it is a Rychaert-Bellemans dihendral. But the
Amber03 forcefield use dihendral type 9(func 9). So does anyone knows how to
convert Rychaert-Bellemans dihendral to dihendral type 9? I calculated the
charge of this special residule by gaussian and fitted into RESP charge, then
converted it to topology file in Amber forcefield. I have encountered an fatal
error when I using pdb2gmx, which tells me that residues in one molecule have a
different 'dihendrals' type: 9 and 3.
I would appreciate any advice!
Best,
Minhua Zhang
Institute of Plant Physiology and Ecology, SIBS, CAS
mhzhan...@sibs.ac.cn
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