[gmx-users] NOE restriction for MD using protons with the same chemical shift.

Santi Esteban Martin sanesmar at alumni.uv.es
Fri Jan 16 11:24:01 CET 2004

hi gromacs users !
I wonder if it is possible to treat multiple proton signals correctly.
I mean, using NMR programs like Xeasy, one can use the QB label if HB2
and HB3 have the same chemical shift.
In a topology file where I have defined(the molecule is non-protein
compound) all protons, I do not know how to treat such cases.
should be treated, similarly. 
should I use single particule ?

1HCH, 2HCH, 3HCH from methyl group (in UPAC notation) should be let us
say 1QCH and treat them consecuently ?

Thanks and go on with gormacs symposium !

Universidad de Valencia, SPAIN.
Departamento de Bioquímica y Biología Molecular
C/ Dr. Moliner, 50.
46100 Burjassot (Valencia)
PHONE: +34 963543797   FAX: +34 963544635
URL: http://mural.uv.es/sanesmar

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