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alexisiddiqui / xMD

Wrapper to handle run MD experiments in GROMACS.
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Forcefield choice #2

Open alexisiddiqui opened 9 months ago

alexisiddiqui commented 9 months ago

What is the best forcefield for HDX-MS experiments

alexisiddiqui commented 9 months ago

Amber 99 vs 14 vs 19 CHARMM as used in BV parameterisation Water models? Langevin integrator?

https://pubs.acs.org/doi/abs/10.1021/acs.jcim.0c00762