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System inta-nonbonded energy does not match with recalculate term #338

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msoroush opened this issue Apr 5, 2021 · 0 comments · Fixed by #339
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System inta-nonbonded energy does not match with recalculate term #338

msoroush opened this issue Apr 5, 2021 · 0 comments · Fixed by #339
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@msoroush @GregorySchwing
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msoroush commented Apr 5, 2021

Describe the bug
Running a simulation with electrostatic and different RcutCoulomb (not same as Rcut) and moves that uses CD-CBMC would result in different intra-nonbonded energy.

To Reproduce
Run the system provided in issue #335 ( system to test)

Expected behavior
The recalculate value should match system value.
Rcut should be use to calculate intra-nonbonded energy!
@msoroush msoroush added the bug label Apr 5, 2021
@msoroush msoroush linked a pull request Apr 12, 2021 that will close this issue
Fix to the issue #338 and issue #335 #339
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GregorySchwing added a commit that referenced this issue Apr 12, 2021
@GregorySchwing
Merge pull request #339 from msoroush/issue335
f5bdcb3 
Fix to the issue #338 and issue #335
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Fix to the issue #338 and issue #335
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@msoroush @GregorySchwing