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[X-plor] problem with a pNA topology for XPLOR

michal.jewginski from pwr.wroc.pl via x-plor%40net.bio.net (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
phenyl ring.

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.

Best regards

Michal Jewginski
Institute of Chemistry
University of Opole

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