AMBER Archive (2003)

Subject: Re: protonate

From: David A. Case (case_at_scripps.edu)
Date: Tue Jul 01 2003 - 12:29:54 CDT

On Tue, Jul 01, 2003, Giulio Rastelli wrote:
>
> output Pdb file from Protonate -d PROTON_INFO.Brook:
> ATOM 15 N MET 2 36.176 -54.497 30.415
> ATOM 16 H MET 2 35.972 -55.075 29.611
> ATOM 17 CA MET 2 36.321 -55.195 31.707
> ATOM 18 HA MET 2 35.375 -55.080 32.241

...

You are correct -- I had not realized that the PROTON_INFO.Brook file was
broken in this way (it has already been fixed in the amber8 tree...)

Please see bugfix.39 at at the Amber web site. Thanks for reporting
this.

..regards...dave case 

-- 

==================================================================
David A. Case                     |  e-mail:      case_at_scripps.edu
Dept. of Molecular Biology, TPC15 |  fax:          +1-858-784-8896
The Scripps Research Institute    |  phone:        +1-858-784-9768
10550 N. Torrey Pines Rd.         |  home page:                   
La Jolla CA 92037  USA            |    http://www.scripps.edu/case
==================================================================