Re: [gmx-users] g_hbond results inconsistent between v4.0.7 and v4.5.1

different, excluding the dummy atom from one. Although, because the program then double counts, the other columns don't convey the intended information. Robin -- Robin C. Underwood Chemistry Department 560 Oval Drive West Lafayette, IN 47907 -- gmx-users mailing listgmx

[gmx-users] Re: Note on oscillation period / time step

ero. > Atom types are interpolated from ffbonded.itp and assigned. If the problem were in the bonded parameters, a very different fatal error arises. There is no problem here. -Justin > Javier > > > El 02/12/10 17:11, Robin C. Underwood escribió: >> GMX Users: >&

[gmx-users] Note on oscillation period / time step

in water [ molecules ] ; Compound#mols MET 1 SOL 503 Do I need to add some sort of constraint on my methanol molecule? Thanks, Robin -- Robin C. Underwood Chemistry Department 560 Oval Drive West Lafayette, IN 47907 -- gmx-users mailing listgmx-users@gromacs.o

[gmx-users] Re: g_hbond modification

t are also included in a hydrogen bond with another O acceptor. Robin Quoting "Robin C. Underwood" : > > I would like to modify the g_hbond code (or preferably, know how to > implement > g_hbond if it is already capable) to count the number of non-hydrogen bound >

[gmx-users] g_hbond modification

y the g_hbond source code to count non-hydrogen bound water OH donors is greatly appreciated. Robin -- Robin C. Underwood Chemistry Department 560 Oval Drive West Lafayette, IN 47907 -- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please searc

[gmx-users] how to choose rlist and cutoffs

that it is reasonable to decrease rlist because my vdw interactions should still be computed, but I want to be sure this is correct. Robin -- Robin C. Underwood Chemistry Department 560 Oval Drive West Lafayette, IN 47907 -- gmx-users mailing listgmx-users@gromacs.org http

[gmx-users] vapor phase pmf correction

, distance between the COM of the two groups. If so, such a correction does not shift my pmf to a baseline of 0. Robin -- Robin C. Underwood Chemistry Department 560 Oval Drive West Lafayette, IN 47907 -- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx