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- 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...
- 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. ...
- 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 ...
- 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.
- 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...
- 09:52 AM GROMACS Revision 0acac594: Convert t_forcetable to C++
- Also forward declared t_nblist in nbnxm.h to reduce dependencies.
- 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...
- 10:32 PM GROMACS Revision 06819054: Fix missing PBC in SHAKE
- During introduction of PBC support in SHAKE, one distance calculation
Also replaced doubles by reals ...
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