- May 25, 2015
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Davide Branduardi authored
removed condition that seemed to create very large support in sum hills calculation and resulting into a very large computational time. Credits to Carolyn Phillips from the mailing list.
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- May 21, 2015
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Massimiliano Bonomi authored
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- May 20, 2015
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Carlo Camilloni authored
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Carlo Camilloni authored
gromacs-5.1.0 beta patch
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- May 19, 2015
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Giovanni Bussi authored
[makedoc]
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- May 18, 2015
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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
This reverts commit b148b715.
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Giovanni Bussi authored
This should go with a94b94b2
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Giovanni Bussi authored
[makedoc]
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Giovanni Bussi authored
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- May 17, 2015
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Giovanni Bussi authored
Similarly to what happens in Colvar class, I made also for ActionWithVirtualAtom a method setBoxDerivativesNoPbc that can be used to set the virial contribution when the Pbc have not been used in the calculation of derivatives. This should make the addition of new vatom actions easier
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Giovanni Bussi authored
For DISTANCE, ANGLE, TORSION and PUCKERING, I implemented something similar to GYR, where atoms coordinates are first made whole, then the virial is computed assuming them whole. Notice that modified coordinates are the local ones, so that the change does not impact other actions. Moreover, this required fixing numerical errors in a couple of regtests
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Giovanni Bussi authored
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Giovanni Bussi authored
Only add to the manual RESTART UPDATE_FROM and UPDATE_UNTIL in the actions for which this makes sense
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Giovanni Bussi authored
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Giovanni Bussi authored
It seems the lapack routine I took from gromacs are not threadsafe. Indeed, routines slasq5 and dlasq5 contained static variables. I removed all of them and everything seems to still work correctly. This seems to solve the problem that @gtribello found in his no-buffer branch.
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- May 14, 2015
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Carlo Camilloni authored
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Carlo Camilloni authored
an INCLUDE, i cannot figure out if there was a reason for that
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Giovanni Bussi authored
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- May 05, 2015
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Giovanni Bussi authored
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- May 04, 2015
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Giovanni Bussi authored
[makedoc]
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Giovanni Bussi authored
Now all png needed for the manual are copied to html dir [makedoc]
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Giovanni Bussi authored
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Giovanni Bussi authored
I put no box info in the first frame so as to check this: f4ca4c5d.
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- Apr 29, 2015
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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
There was an extra copy of the box in ActionAtomistic, namely ActionAtomistic::box and ActionAtomistic::pbc. This means that one should take care of both copies when changing it, which is error prone. I eliminated ActionAtomistic::box
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- 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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