While performing PES on dihedrals of relatively large molecules using NWchem, one can get stuck during the minimization process. Possible ways to overcome those problems are:
1. Try a smaller step size
2. Use the "tight" function in the driver
3. Redo everything with a smaller molecule that can mimic the dihedral in question
This web log is my online notebook for software tips and hacks to make my life and hopefully that of someone else just a little bit easy. Should you find any mistakes or have any useful suggestions, please do not hesitate to write to me. Peace! Pavan Ghatty
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