Sachin Rajpoot

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Questions related from Sachin Rajpoot

Why Gromacs running slow?

Hi Everyone, GROMACS version:2022.1((single precision) GROMACS modification: Yes/No Hi Everyone, Today I am running my second protein ligand simulation(read I am new to GROMACS) I am using a...

23 August 2023 6,966 3 View

In GROMACS, Why I failed at using CHARMM36 python script for generating .prm, .itp and .pdb for my ligand .str file ?

Does the python script, i.e. cgenff_charmm2gmx_py3_nx2.py (for CHARMM36) also works for a different force field such as CHARMM27 or AMBER99 SB or GROMOS96 54A7 ? if not, where can I find the...

09 August 2023 9,671 4 View