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Hello,
I have a pretty complex anaconda environment which enable me to process proteins and ligands, run a virtual screening, prepare structures for MD simulations. I would like to analyze the resu…
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Reported by @gayatripanda5
I have installed gmx_MMPBSA using this set of commands.
conda update conda
conda create -n gmxMMPBSA python=3.9 -y -q
conda activate gmxMMPBSA
conda install -c co…
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I am recently doing a covalent MD with openmm.
Could u tell me where I can find the turtorial teaching me how to do that?
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thanks, I want to find a tool to do this.
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I would like to calculate pairwise non-bonded interaction energies between amino acid residues in a protein over the length of MD simulation trajectories produced by the OpenMM 7.4 using the Amber96 f…
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My system possess intell i7 2700k with GPU RTX1060
My OS is Linuxmint 19.2 64bit, NVIDIA driver 435 with CUDA 10.1
Installed miniconda3 of python 3.8
it returns error... assuming its a python ve…
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A reproducible example can be found here /gpfs/alpine/world-shared/chm155/Reproducible_error.tar.gz
I followed John Chodera's instructions for installing OpenMM with CUDA on summit. I can run OpenM…
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Or any other implicit solvent model people are interested in.
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Hi Hai,
I was trying to use the MMPBSA python parser, and am getting an error. I can successfully import the module
`from MMPBSA_mods import API as MMPBSA_API
`
But when I use:
`>>> data = MMPBSA…