xjia3988 at yahoo.com
Tue May 29 22:57:28 EST 2001
Dear xplor/cns users,
I'm trying to build a drug (TPO) molecule's topalogy
and parameter files. This drug is very much like an
addition of a TRP and a PRO. When I'm building TPO's
(as a new residue), I refer to those of TRP and PRO.
I am stucked now by only one CH2 group. It complains:
%HBUILD-ERR: Geometry unknown for donor 6 TPO CE4
%<HBUILD>-ERR: Unknown feometry for hydrogen donor.
although I have defined all the bonds, angles,
impropers as well as dihedrals for this atom/group.
If I delete this CH2 group, I can get all the rest
parts of the drug properly.
Any clue for what's wrong?
I'm also confussed with the definitions of carbon
like: CX, CW, CN, CC, CV, CR, and CP.
And what this to define for:
ic atom1 atom2 atom3 atom4 0.0 0.0 180.0 0.0 0.0
I couldn't find these definitions from anywhere.
Please help and thanks a million in advance!
Xin Jia, Ph.D.
Medical School, Beijing University
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