Q6
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Q6 Repository -- EVB, FEP and LIE simulator.
in two different systems, late installations of Q6 (since September 2023 at least) are creating memory problems (segmentation fault). The problem has been tracked with the debug compilation and we...
Hej, Food for thought. At the moment and since the beginning we've been using a default Coulomb constant which deviates from the experimental value of 332.06371 kcal/mol Å e^-2 It...
Hej @ all! Just a food for thought, should we release a new version of Q6 with the few bug fixes we had around May or June this year? Should...
I compiled Q on Rackham (intel) and with mpi it shows error unknown option -Nmpi. But even with that it finish. When I submit job it finish imidietly with this...
I made a topology in qprep using a library that had charge groups containing two H43's and no H42's, e.g. when making charge groups, I accidentally labelled H42 as H43...
Qdyn6 compiled with optimizations doesn't fail on T==NaN and terminates normally. Not urgent, but could be annoying. I tried only with gcc4.8.4 but it seems like it's more general: https://stackoverflow.com/questions/15944614/is-it-possible-to-make-isnan-work-in-gfortran-o3-ffast-math...
Long time listener, first time complainer: The readme.txt for Q6 doesn't include instructions for intel or impi.
I'm working on translating some forcefield amino acid parameters to Q's format, but I have a question about one of the parameters used in the `[torsions]` section of the `.prm`...
Hi When I use the CHARMM22 force field from the ff/charmm22 directory for equilibration, the bond energy and angle energy are always very high, which eventually causes the coordinates to...
