AMBER Archive (2006)

Subject: Re: AMBER: bugfix for impropers in parmchk

From: David A. Case (case_at_scripps.edu)
Date: Wed Jan 18 2006 - 20:04:36 CST

On Wed, Jan 18, 2006, Kateryna Miroshnychenko wrote:
>
> As I wrote before, I've found that parmchk treat impropers
> incorrectly: in frcmod some impropers were missing, others were
> written with central atom standing on the first position instead of
> the third one. Since I've received no response neither from the mail
> list nor from the author of the program (dr. Wang), I've had to fix
> this problem myself :(. Finally I've done this :) and I'm attaching
> now the bugfix for parmchk.c. May be it will be helpful to someone
> else also.

Thanks for your patience and the patch. I've forwarded this to Junmei Wang
to get comments, and I'll try it out myself as well. This has been a very
busy time for many of us, but we will keep this problem in mind.

[Of course, anyone else on the list is also welcome to weigh in with good
information about what is going on here. Please don't leave everything up
to Junmei and me.]

...thanks again...dac 

-- 

==================================================================
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
==================================================================
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu