I started a small 2 nucleic acid system for FEP testing. As well as turning on fep, I set RNA_Chain_A as the couple-moltype. I also set couple-lambda0 and couple-lambda1 to vdw-q and none respectively. I then began a "steep" mdrun and got this error:
Program mdrun, VERSION 4.5
Source code file: topsort.c, line: 112
Fatal error:
Function type Improper Dih. not implemented in ip_pert
For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors
I have searched for this on google and found nothing. Do I need an Improper Dihedral section in my top/itp file? I have ran this same system with fep off and it runs perfectly.
Any help is much appreciated.
TJ Mustard
Email: musta...@onid.orst.edu
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