Re: [gmx-users] g_hbond and hydrogen bonds involving sulfur

Hi Diana, > Well, minorities should not be disregarded just because they are poorly > represented...In some cases a rare event makes all the difference. I think > it would be helpeful to have the possiblity to calculate S-H...X bonds or > X-H...S bonds with g_hbond. In many cases these tools come

Re: [gmx-users] g_hbond and hydrogen bonds involving sulfur

Diana Lousa Protein Modelling Laboratory Instituto de Tecnologia Química e Biológica Universidade Nova de Lisboa Portugal On Thu, 15 Oct 2009, Justin A. Lemkul wrote: Diana Lousa wrote: Dear all, Does any know why g_hbond does not (at least in a straightforward way) enable the calculatio

Re: [gmx-users] g_hbond and hydrogen bonds involving sulfur

Diana Lousa wrote: Dear all, Does any know why g_hbond does not (at least in a straightforward way) enable the calculation of hbonds involving sulfur atoms (e.g. between cysteines and other residues)? Is there an easy way to tell gromacs to consider sulfur a donor and acceptor atom? The p

[gmx-users] g_hbond and hydrogen bonds involving sulfur

Dear all, Does any know why g_hbond does not (at least in a straightforward way) enable the calculation of hbonds involving sulfur atoms (e.g. between cysteines and other residues)? Is there an easy way to tell gromacs to consider sulfur a donor and acceptor atom? Thanks in advance Diana Lousa