erik.marklund at chem.ox.ac.uk
Thu Dec 18 10:54:05 CET 2014
I recommend g_hbond -contact. You will need to sort out which contacts correspond to which residues afterwards, which is a bit tedious buut doable with the help of the -hbn and -hbm output.
Erik Marklund, PhD
Postdoctoral Research Fellow, Fulford JRF
Department of Chemistry
Physical & Theoretical Chemistry Laboratory
University of Oxford
South Parks Road
On 17 Dec 2014, at 17:22, James Lord <jjamesgreen110 at gmail.com<mailto:jjamesgreen110 at gmail.com>> wrote:
I have MD of protein adsorption at an oil phase and am trying to calculate
the number of residues that contact the oil at each point in time? I have
g_mindist -f mol.xtc -s md.tpr -on numcont.xvg
also with -group option but none of them gave what I am looking for. any
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