[X-plor] problem with a pNA topology for XPLOR
michal.jewginski from pwr.wroc.pl
(by michal.jewginski from pwr.wroc.pl)
Mon May 14 11:17:48 EST 2007
To Xplor experts:
could You help me create topology file (also all necesary parameter)
for p-nitroanilide as a preresidue?
I can create "frame" from heavy atoms (C, N,O) but I can't surmount
with adding hydrogen to phenyl ring. Program are halted with a error
%HBUILD-ERR: error building hydrogen for donor:
"pNa 2 GLY C21 "
Some bond angles are missing in the topology
and parameter file that involve this donor atom.
%<HBUILD>-ERR: Unknown angles involving donor atom.
Atom C21 is a C delta atom of the phenyl ring of p-nitroanilide, this
same is for other carbon (which are connected to hydrogen) in the
It's a little bit strange, because I used atom type typical for phenyl
If You have any suggestion, here is my e-mails:
michal.jewginski from uni.opole.pl; jewgin from interia.pl
Any help will be great appreciated.
Institute of Chemistry
University of Opole
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