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Free energy difference as a function of time

pallavsen007 asked Oct 16, 2024 in Q&A · Unanswered

3
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openmmtools nc file parser for alchemlyb analysis

coparks2012 asked Jan 26, 2023 in Q&A · Unanswered

22
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How to create input without using a parser?

9527567 asked Sep 18, 2024 in Q&A · Answered

3
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Error in Analysing the data for ABFE

jjmallen asked Sep 5, 2024 in Q&A · Unanswered

7
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I have xvg file obtained from gromacs for many lambda states. Now I want to compute free energy of solvation using MBAR approach. I have used estimator .py file i.e, mbar_.py but couldn't able to run it. Below is the error.

kishantchem asked Sep 16, 2023 in Q&A · Answered

2
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Could not import forward_backward_convergence from alchemlyb.convergence

Wangmt2023 asked Apr 26, 2023 in Q&A · Closed · Answered

3
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O_MBAR Plot

hl2500 asked Jan 4, 2023 in Q&A · Answered

5
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Clambda needed to be in lambda list of MBAR in Amber

adamkni asked Feb 20, 2023 in Q&A · Unanswered

9