[AMBER] MDGX Error Problem with Recognizing Torsion Type

From: Eken, Yigitcan <ekenyigi.chemistry.msu.edu>
Date: Fri, 1 Apr 2022 19:13:16 +0000

Dear All,
I am trying to use AMBER MDGX to generate sulfer dihedral parameters for deprotonated cysteine. I can properly generate conformers and do the QM calculations to get conformer energies and merge my results. However, when I try to do the parameter fitting for the sulfer dihedrals I am receiving following error "Torsion type SH CT CX C marked for optimization but not found". I can successfully generate bond, and angle parameters for the SH CT CX. I have double-checked my topology file and the torsion I try to parameterize are included in it. Is there any way to debug my parameter fitting step or generate parameters based on atoms rather than atom types using MDGX. Thank you in advance for help.

Sincerely,
Yigitcan Eken
ekenyigi.msu.edu

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Received on Fri Apr 01 2022 - 12:30:02 PDT
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