[gmx-developers] S2 for N-H

Dmitry Kovalsky dikov at imbg.org.ua
Mon Jul 15 08:35:58 CEST 2002

Hi there 
S2 parameter in GROMACS is calculated for Phi Psi Omega angles. On the other 
hand in NMR spectroscopy, as I know, it frequently calculated for a N-H bond 
precession angle. David have told me that If I want to calculate for a N-H 
bond I have to program it by myself. Occasinaly I'm not a programmer. Could 
the persone who have written g_chi give instructions howto write it. In order 
to make a program to calculate S2 for N-H bond precession maybe it worth to 
change a g-chi code?

Sincerely yours,


Ph.D. Student Dmitry Kovalsky
Institute of Molecular Biology & Genetics
150 Akad. Zabolotnogo Street,
Kiev-143, 03143

E-mail: dikov at imbg.org.ua
Fax:  +380 (44) 266-0759
Tel.: +380 (44) 266-5589

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