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                                            Shujie Fan

add user-defined maxwarn options to all steps (EM, MD_relaxed, MD_NPT)

MD_relaxed and MD_NPT now support `maxwarn` innput. Current EM cannot support `maxwarn` as the EM function in `gromacswrapper` doesn't have this input.

setting different temperature in MDP files leads to incorrect free energies

This problem is mainly due to in the script we don't have any input for temperature (see [here](https://github.com/Becksteinlab/MDPOW/blob/3971e5d3c90e2d9e440429b4bcce4513f1c037f8/scripts/mdpow-solvationenergy#L29)2). And the scripts which are used to calculate solvation free energies don't...

"No such group" during solvation step with octanol and charged solute

@iorga The solvent_name is the molecule type defined in the itp file. Althought it's `SOL` in `[ moleculetype ]` but gromacs still uses the atomtype in `[ atom ]` which...