Dear Amber user,
I have a problem regarding running initial steps of my system using AMBER 12. I have made input files step by step: minimzation > heating > density eq. > equilibration > MD.
Using the same .prmtop file, I got data up to heating but beyond heating, it showed error:++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++Note: 1-4 VDW scale factors are being read from the topology file.Error: Bad topology file. Sum of ATOMS_PER_MOLECULE does not equal NATOM.+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
I am attaching my all input file as attachment. Please look into it and inform me where I was wrong.
regards,
Souvik Sur,
Senior Research Fellow
Department of Chemistry,
University of Delhi
India
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- application/octet-stream attachment: wat_eq.in
- application/octet-stream attachment: wat_md.in
Received on Sat Mar 29 2014 - 04:30:02 PDT
