- 16 Dec, 2019 2 commits
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Ennio Lavagnini authored
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Ennio Lavagnini authored
The following lipid were added to the addMembrane() method: DLPC, DLPE, DMPC, DOPC, DPPC. Original pdb files were taken from http://www.fos.su.se/~sasha/SLipids/Downloads.html . Original files were obtained at temperatures between 293K and 303K. NPT MD simulations were run for all the systems at 298K for ~10 ns and the last simulation step was used to create the pdb files.
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- 12 Dec, 2019 2 commits
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peastman authored
Fix Lepton optimization with -ffast-math
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Jérôme Hénin authored
Lepton::ParsedExpression::getConstantValue() used to return NaN to indicate non-constant expressions. This can break with -ffast-math optimization where NaN comparisons are not defined. This patch defines bool isConstant() to test whether an expression is constant before calling getConstantValue(). getConstantValue() now throws an exception if called on a non-constant expression.
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- 10 Dec, 2019 2 commits
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peastman authored
Fixed a potential bug in charmmpsffile parser when building 1-3 and 1-4 exclusions
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Zheng Gong authored
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- 06 Dec, 2019 1 commit
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Zheng Gong authored
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- 04 Dec, 2019 1 commit
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Zheng GONG authored
Update from upstream
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- 03 Dec, 2019 2 commits
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peastman authored
Signature modification to Modeller.addExtraParticles()
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Maria Chiara Storer authored
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- 02 Dec, 2019 1 commit
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Maria Chiara Storer authored
Within Modeller.addExtraParticles(), add the ability to pass down an option to modify compiled.matchResidueToTemplate() 's ignoreExternalBonds parameter. https://simtk.org/plugins/phpBB/viewtopicPhpbb.php?f=161&t=11264&p=0&start=0&view=&sid=e384beeb08f3bfd767dcfb546006ad63
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- 21 Nov, 2019 1 commit
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peastman authored
Optimized processing of expressions with tabulated functions
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- 19 Nov, 2019 2 commits
- 18 Nov, 2019 2 commits
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Mark J. Williamson authored
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peastman authored
Update travis to test more recent Python versions
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- 15 Nov, 2019 2 commits
- 13 Nov, 2019 1 commit
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peastman authored
runForClockTime() updates currentStep correctly
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- 12 Nov, 2019 1 commit
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peastman authored
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- 11 Nov, 2019 2 commits
- 07 Nov, 2019 1 commit
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peastman authored
Improved determination of elements from Gromacs top files
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- 05 Nov, 2019 1 commit
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peastman authored
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- 01 Nov, 2019 4 commits
- 31 Oct, 2019 1 commit
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peastman authored
Allow multiple matching templates if they assign identical parameters
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- 29 Oct, 2019 3 commits
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peastman authored
make std::string pass as references, not values
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peastman authored
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Frazer Leslie Clews authored
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- 28 Oct, 2019 2 commits
- 25 Oct, 2019 5 commits
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peastman authored
Avoid unnecessary force evaluation when computing kinetic energy
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peastman authored
Restraint existing atoms during addHydrogens
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João Rodrigues authored
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João Rodrigues authored
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Peter Eastman authored
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- 24 Oct, 2019 1 commit
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peastman authored
Create BAOABLangevinIntegrator
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