- Apr 28, 2015
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Carlo Camilloni authored
gromacs-5.1.0 beta patch
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Carlo Camilloni authored
- restart
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- Apr 27, 2015
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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
ActionWithVirtualAtoms should clean up the force on the virtual atom when applied. Otherwise, actions computing the force on the center of mass (such as FIT_TO_TEMPLATE) could compute it wrongly when virtual atoms are defined. I also modified a regtest so that it checks what happen when using COM after FIT_TO_TEMPLATE
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- Apr 24, 2015
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Giovanni Bussi authored
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Carlo Camilloni authored
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Carlo Camilloni authored
[makedoc]
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Carlo Camilloni authored
- updated patch to include api version - updated patch to inclide virial fix - updated patch to gromacs 4.5.7
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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
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- Apr 23, 2015
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Giovanni Bussi authored
Notice that this only works with APIversion>2, that is with the to-be-released PLUMED 2.2
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Giovanni Bussi authored
Added a new cmd "setRestart" that allow setting restart from MD engine. This setting can be overridden by PLUMED using: RESTART or RESTART OFF to respectively switch on or off restart from PLUMED input. Notice that this would break compatibility in the sense that it would turn on restart automatically without the user specifying it. I increased the APIversion to 3 so that MD engines can check if PLUMED support this keyword before using it. This fixes #100
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Giovanni Bussi authored
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Giovanni Bussi authored
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Carlo Camilloni authored
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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
Now file reader properly reads: * dos and unix newlines ("\n" and "\r\n") * files without end of line (emacs) I didn't implement mac newlines ("\r") because it's more complicated and I think nobody cares.
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Carlo Camilloni authored
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Carlo Camilloni authored
as an enviroment variable. This should allow to move more easily a static executable of plumed. I have implemented solutions 2 and 4 of #129 this close #129
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Carlo Camilloni authored
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Carlo Camilloni authored
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Carlo Camilloni authored
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Carlo Camilloni authored
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Carlo Camilloni authored
hopefully will avoid some mail to the mailing list
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Carlo Camilloni authored
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Carlo Camilloni authored
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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
I implemented a framework to provide the virial corrections for virtual atoms that are non-linear functions
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- Apr 22, 2015
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Giovanni Bussi authored
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Giovanni Bussi authored
I added the possibility to dump the 9 components of the virial from the driver.
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Giovanni Bussi authored
This is not strictly necessary since virial is set anyway (and not accumulated), but I added it for consistency.
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Gareth Tribello authored
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