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Fix the order of assignment of the NBFIX terms. #1122

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merged 1 commit into from
Nov 10, 2020

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HanatoK
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@HanatoK HanatoK commented Nov 9, 2020

I used the topology converted from PSF to the gromacs format but the
simulation crashed, and after checking the topology file I found the
epsilon and sigma were wrong. It seems PR #1097 only partially changed
the order of assignment of NBFIX. This commit should fix the issue.

I used the topology converted from PSF to the gromacs format but the
simulation crashed, and after checking the topology file I found the
epsilon and sigma were wrong. It seems PR ParmEd#1094 only partially changed
the order of assignment of NBFIX. This commit should fix the issue.
@swails
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swails commented Nov 10, 2020

Thanks!

@swails swails merged commit 7152537 into ParmEd:master Nov 10, 2020
umesh-timalsina added a commit to mosdef-hub/mbuild that referenced this pull request Feb 9, 2021
See ParmEd/ParmEd#1122 for the order change of the `nbfix_types` in newer version of parmed.
umesh-timalsina added a commit to mosdef-hub/mbuild that referenced this pull request Feb 10, 2021
* Update nbfix changes in parmed

See ParmEd/ParmEd#1122 for the order change of the `nbfix_types` in newer version of parmed.

* WIP- Pin parmed version
umesh-timalsina added a commit to mosdef-hub/molbox that referenced this pull request Jun 26, 2021
* Update nbfix changes in parmed

See ParmEd/ParmEd#1122 for the order change of the `nbfix_types` in newer version of parmed.

* WIP- Pin parmed version
umesh-timalsina added a commit to GOMC-WSU/MoSDeF-GOMC that referenced this pull request Mar 22, 2022
* Update nbfix changes in parmed

See ParmEd/ParmEd#1122 for the order change of the `nbfix_types` in newer version of parmed.

* WIP- Pin parmed version
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2 participants