On 8/14/19 7:29 AM, DEEPANSHU SINGLA wrote:
I used the CGenFF program for generating the ligand topology. The GROMACS tutorial recommends the manual reparameterization of force field in case the penalty score exceeds 50. My ligand penalty scores exceed 50 and don't know how to change the parameters. Please help in this regard. I am attaching the str file of ligand generated by using the CGenFF server.
There is a CGenFF tutorial online. The 2010 JCC paper is also a complete theoretical background and case study/tutorial, as well. I suggest you start there.
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