- 10 Jul, 2015 1 commit
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Jason Swails authored
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- 31 May, 2015 2 commits
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Jason Swails authored
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Jason Swails authored
not completely) with Amber. In particular, the 1-4 electrostatics now matches between Gromacs and Amber, but the 1-4 L-J terms are *roughly* 2x larger, but not exactly 2x larger. Not sure what's going on here.
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- 29 May, 2015 12 commits
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Lee-Ping authored
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leeping authored
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leeping authored
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leeping authored
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leeping authored
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leeping authored
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leeping authored
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leeping authored
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leeping authored
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leeping authored
Add a warning if the [ pairs ] doesn't match the 1-4 list, and zero out 1-4 interactions not specified
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Lee-Ping authored
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Lee-Ping authored
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- 28 May, 2015 1 commit
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davidlmobley authored
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- 24 May, 2015 1 commit
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Lee-Ping authored
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- 23 May, 2015 4 commits
- 22 May, 2015 6 commits
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Lee-Ping authored
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Lee-Ping authored
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Jason Swails authored
- Add protection for instantiating an AmberParm from unsupported functional forms - Do the same with ChamberParm - Fix Travis failures with regards to NBFIXed systems in AmberParm or ChamberParm, since they were broken by moving NBFIX support into Structure. They should work correctly now. - Change load_from_rawdata and load_from_structure to from_rawdata and from_structure, respectively (and deprecate, but do not eliminate, the former) - Update Lee-Ping's script to use from_structure instead of load_from_structure
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Lee-Ping authored
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Lee-Ping authored
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Jason Swails authored
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- 17 May, 2015 3 commits
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Lee-Ping authored
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Jason Swails authored
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Lee-Ping authored
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- 16 May, 2015 7 commits
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Lee-Ping authored
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Lee-Ping authored
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Lee-Ping authored
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Lee-Ping authored
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Lee-Ping authored
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David L. Mobley authored
Both version 5 and version 4 use `mdrun` as the name of the executable. Version 5 is distinguished by having `gmx` whereas version 4 does not. Switched order of 'if' statements to catch this.
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Jason Swails authored
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- 15 May, 2015 2 commits
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Jason Swails authored
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Lee-Ping authored
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