[gmx-users] H-bond in UA
henrik at physc.su.se
Tue Mar 23 15:08:01 CET 2004
I have a question concerning the H-bond.
I haven't been able to find satisfying answers to the H-bond affect
wilst using united-atom FF's. Some of them should explicit the polar H,
but how well do they work?
To simulate a cyclic peptide which includes the nonconventional a.a's
ABU, SAR, MEXXX I apparently "have" to use the UA FF. Or does anyone
have these a.a's in their all-atom FF's?
NMR studies shows that there is several H-bondsin my peptide, how well
would the united-atom FF take thses into account? It is essential for
the structure that they are present.
Division of Physical Chemistry
S-106 91 Stockholm
E-mail: Henrik at physc.su.se
Telephone: +46-(0)8-16 12 63
Fax: +46-(0)8-15 21 87
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