aniketsh

-SO2 in the ligand group makes interaction (Salt bridge/Hbond) with protein but not captured by plip.

4

**Describe the bug** A clear and concise description of what the bug is. **To Reproduce** Steps to reproduce the behavior: 1. Go to '...' 2. Click on '....' 3. Scroll...

Wrong atom types while generating gromacs topology

7

Wrong atomtypes in gromacs topology file system.top output [ defaults ] ; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ 1 2 yes 0.500000 0.833333 [ atomtypes ] ;type, bondingtype, atomic_number, mass, charge,...

Is it possible to add ions to an already solvated system, without adding any more water molecules?

4

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