AMBER: pqr from constant pH MD

From: harianto <harianto.mailer.sb.fsu.edu>
Date: Wed, 13 Sep 2006 17:43:13 -0400

Dear users,
I'm running constant pH GB simulations. Does anyone know how to generate
a pqr file (like the output of ambpdb -pqr -p topfile <crd ) to assign
the proper (protonation) charges from each crd snapshot?

Thanks for the help.

Harianto Tjong.

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Sun Sep 17 2006 - 06:07:08 PDT