Comments (3)
alanwilter
commented on September 10, 2024
What would be wrong?
If you think it's missing sqrt here, that's not the case, dist2 is keep squared on purpose.
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wenyan4work
commented on September 10, 2024
What would be wrong?
If you think it's missing
sqrthere, that's not the case,dist2is keep squared on purpose.
(c1[0] - c2[0]) ** 2 is added twice in there
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alanwilter
commented on September 10, 2024
Indeed! Thanks for spotting that. Fortunately it was not used in any critical routine but only to warn if 2 atoms were too close or too distant.
It will be fixed for next release.
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Related Issues (20)
- How much time is expected to complete an instalation using conda? HOT 7
- Conda installs "full" ambertools, no writing of CHARMM ff files HOT 2
- Error while generating topologies HOT 3
- No Charge value given and wrong assigned bond types HOT 1
- Re-running ACPYPE with same molecule with different formal charges doesn't update the GMX itp HOT 1
- more water models from Amber HOT 2
- multiple chain protein HOT 3
- wrong converted charge HOT 3
- Planarity of the benzene ring not maintained in dynamics. HOT 8
- acpype error HOT 1
- charmm input format HOT 1
- '1-4 pairs were missing' warning when parsing the converted topology with ParmED HOT 4
- atom type does not exist in parmchk.dat HOT 3
- Is there a way to control the threads? HOT 3
- Is the GMX_OPLS still experimental? HOT 3
- A question about the content of md.mdp file HOT 1
- [question] does it automatically protonates molecules for a given pH? HOT 1
- [question] what are the partial charges being used? HOT 1
- conversion of Amber files to gromacs HOT 3
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