H-bond contribution to energy

Boaz Shaanan..Biological Chemistry..The Hebrew University of Jerusalem...Israel BOAZSH at vms.huji.ac.il
Sun Jun 25 02:25:01 EST 1995


 Does anyone know whether it's possible to separate out the contribution of
the H-bonds to the total energy when working, say, with the hcsdx
parameter/topology files ? Do I have to define DONOR-ACCEPTOR for each
interacting pair in order to get this contribution or is there another way or
is it impossible altogether ?



 Boaz Shaanan                         . Phone: (972)2-658-5241/5411       *
 Dept. of Biological Chemistry        . Fax: (972)2-658-6448 or 666-804   *
 The Institute of Life Sciences       . Bitnet:   BOAZSH at HUJIVMS          *
 The Hebrew University of Jerusalem   . Internet: BOAZSH at VMS.HUJI.AC.IL   *
 Givat-Ram, Jerusalem 91904, ISRAEL   .                                   *

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