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Dear All,
I am trying to employ the SPH methodology aimed at obtaining realistic force constants for a TS structure that has been optimised on a decent DFT level before. Specifically, the TS struct…
acd81 updated
2 years ago
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From the name and the documentation, I expect "cv save" to save files to the given prefix when called, with no further side effects. In practice, it changes the file names of all future output.
The…
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@wehs7661 @mrshirts as usual, questions via GH issues :-)
I am focusing on Problem 1 now. Didn't go through the full analysis yet, but I did some quick check on the results and I agree, they are di…
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**Is your feature request related to a problem? Please describe.**
I'm interested in changing something in Gromacs mdp generation and wish to test it with a simple system.
I bumped into the https://…
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Hello,
Thank you for making your code available!
I was trying to compile your code with the 15Sep2022 version of LAMMPS, gcc version 10.2.0, and openmpi version 4.1.4. I ran into the following e…
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Hi
I have access to a cluster with 24 cores for each node. I was wondering if it is possible to run a simulation using OpenMM on more than one node. and if it possible, can you tell me what is the …
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Dear all,
I am trying to create a pipeline to automate the binding energy calculation of several variants of a homotetrameric protein in complex with a medium/big-sized ligand (CoA). I haven't deci…
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Hi,
I'm trying to get the angle between two planes (without shared points) in the expression of customforce. Is there any possible to define a function in the python script and then use it in the e…
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Hi !
I am a newbie, I am trying to find some tools to do QM/MM or QM/MM MD with protein and Small molecules.
I think maybe i can use ORCA&Chemshell&some MD software.
But today i find your ASH.
C…
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I'm looking for somebody interested in developing and maintaining this project going forward.
Personally, I consider this project finished given the initial scope was to provide native integration …