Fix #234 #235
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Fix #234 #235
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lohedges
reviewed
Oct 4, 2024
src/sire/morph/_repex.py
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| delta = -1.0 * ( | ||
| beta1 * (nrgs1[0] - nrgs1[1] + (pressure1 * (volume1 - volume0) * N_A)) | ||
| + beta0 * (nrgs0[1] - nrgs0[0] + (pressure0 * (volume0 - volume1) * N_A)) | ||
| ) |
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Can this be written without the factor of -1 at the start, i.e. so it matches the formatting for the NVT case. Just makes things a bit clearer when glancing between them.
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This PR closes #234. Adds the required
N_Afor volume correction inNPTensembles.develinto this branch before issuing this pull request (e.g. by runninggit pull origin devel): y