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Berk Hess

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07/06/2020

05:14 PM GROMACS Revision af470350: Move foreign potential energy accumulation
The potential energy contributions to the foreign lambda
Hamiltonian differences were summed in sum_dhdl() which mean...

06/26/2020

10:30 AM GROMACS Revision eebc36c1: Move dispersion correction call to do_force()
The call to dispersion correction was in compute_globals(), which
should only compute globals, not compute energies. ...

06/24/2020

07:35 PM GROMACS Revision c444d582: Add class ListedForces
Gather all data that is only used for the listed force calculation
in a new class called ListedForces. This is a firs...
01:35 PM GROMACS Revision 5c4a4519: Change grompp disres cost to linear
The cost of adding distance restraints (actually their parameters)
was quadratic in the number of restraints and has ...

06/23/2020

02:54 PM GROMACS Revision 1e133618: Add virtual site with one constructing atom
Also fixed the order of the function type update table in tpxio.cpp.

06/22/2020

05:27 PM GROMACS Revision 6dc22e0b: Fix tpxio function type update table
Fix order to incrementing function type. Likely certain older tpr
files would have been read incorrectly, usually lea...
12:56 PM GROMACS Revision ea2b13ae: Move soft-core parameters to interaction_const_t
The soft-core free-energy parameters for use in the kernels have been
put in a separate struct called SoftCoreParamet...

06/18/2020

09:52 AM GROMACS Revision 0acac594: Convert t_forcetable to C++
Also forward declared t_nblist in nbnxm.h to reduce dependencies.

06/05/2020

01:53 PM GROMACS Revision 05556dbc: Remove COM from SETTLE
SETTLE computed new postions of the atoms using the center of mass
of the molecule. But this adds rouding errors whic...

06/03/2020

10:32 PM GROMACS Revision 06819054: Fix missing PBC in SHAKE
During introduction of PBC support in SHAKE, one distance calculation
was overlooked.
Also replaced doubles by reals ...

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