AMBER Archive (2006)

Subject: AMBER: pqr from constant pH MD

From: harianto (harianto_at_mailer.sb.fsu.edu)
Date: Wed Sep 13 2006 - 16:43:13 CDT

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_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu