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Questions related from Pynskhemborlang T. Phanrang
Firstly, is it appropriate to run an MD simulation for drug-graphene oxide interaction in Gromacs using CHARMM force field? If so, how can it be done? The problem that occurred was that the...
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I've been running ADMP simulation for some H-abstraction reactions. However, in some cases it follows the correct reaction path, while in some, the reverse is seen. How do I specify in the input...
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I am performing a protein-ligand MD simulation with GROMACS using the CHARMM forcefield. The ligand was parameterized using cgenff. However, while using the grompp command, I encountered errors...
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