Hello,
I want to run a single point energy calculation using the force fields within amber24.
I would really appreciate if you could send me an example of an spe.in file and the commands for running the SPE.
I am working on a PBS server and i need to generate a submit file, i could use your examples to do so.
Currently i have a system pdb file that i ran through tleap so i have the coordinates and topology files needed.
Thank you very much as always,
Benji
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Received on Thu Jan 23 2025 - 15:30:02 PST
