[gmx-users] Water model choice

Pandya, Akash akash.pandya.15 at ucl.ac.uk
Mon Jun 17 12:58:49 CEST 2019

Hi all,

Which water model is best to use with the CHARMM27 FF, Tip3p or SPC/E?  I know the CHARMM FF has been optimised with Tip3p, but I also know that SPC/E water model has good agreement with experimental data e.g. diffusion coefficient.

Any guidance will be much appreciated?


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