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                                            Solvation Tools

Is reference to bulk water energetics done automatically in CPPTRAJ GIST?

Hi, The energies are not referenced to bulk. Ideally when you perform your reference calculations to bulk, you should run a system of neat water using the same model of...

To undergo GIST analysis can I fit my protein to a reference structure rather than apply strong position restraints?

The stat. mech. equations used for the entropy are only exact for a fixed protein (fixed external field). If you allow the protein to move, it will shmear out the...

GIST: reference to bulk and column names

Hi DDG, It's trivial to extend the GIST-cpptraj code to any rigid solvent. All you'd need to do is write code that calculates the quaternions to rotate one rigid molecule...