Pradip Si

No template found for residue

8

Hi, I'm trying to simulate with the openmm files generated from Ligpargen python. I know this is a common problem people faced and I could not figured from those discussions....

Getting Error while running poltype2

4

Hi, I am getting the following error while running poltype.py. Could you please help me to fix the issue. Also it is using psi4 how can use gaussian instead. ```...

Hi, First of all thanks for providing the thinker2openmm code for amoeba force field. I am very new to the amoeba force field. I am using your code to covert...

Tinker poltype2 AMOEBA force field format to opemnn xml

1

Hi, I am new to the AMOEBA force filed. I am using poltype2 to generate amoeba force field. Is there any tools to convert easily the thinker format to openmm...

Generate Force Field Parameters from QM Data

1

Hello, Does openmm develop tools for generating force field parameter from QM data? if you are familiar of any other tool, please share.

Hi, I am new to amoeba force field and still trying to understand the every steps of poltype2 calculation. I am getting an error while using dontfrag as default False,...

Convergence Error for Psi4 calculation

1

I was trying to calculate RESP charges for a relatively larger molecule with more than 100 atoms. I am getting an error like ``` Back transformation failed. Cartesian Step size...

Torsion scan with GAFF

1

Can I perform a torsional scan for a molecule using GAFF in OpenMM?