Dear Amber users,
I have a small protein of 34 residues, There are two unusual amino acids
whose CHARMM force field parameters were used and MD simulation was
performed on GROMACS with the CHARMM36 force field. Then I converted the
trajectory into Amber trajectory using MD convert tool and prepared the
prmtop file using parmed.
The MMPBSA calculation is running fine with new trajectory and prmtop file
in Amber but when I am trying to run the 3DRISM calculation, I get
following error:
Running MME
FATAL: allocation failure in ivector()
Can anyone help me out here?
Thanks in advance.
Rakesh Srivastava
Research Fellow
School of Computational & Integrative Sciences
Jawaharlal Nehru University, New Delhi-110067
India
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Received on Tue Feb 11 2020 - 23:00:02 PST
