AMBER Archive (2002)

Subject: Re: Anal in AMBER7

From: Ting Wang (ting.wang_at_eml.villa-bosch.de)
Date: Mon Jul 22 2002 - 04:19:16 CDT

Dear David,

I have modified the source codes (rgourp.f in /src/lib and mdread.f in
/src/anal) to accept the group definition "RES -1 386" for calculating
the interaction energies between each residue. This function is
particually useful for the COMBINE analysis developed in our Lab,which
is getting more users.

The following is the difference between the original and the modified files:

> diff rgroup.f.orig rgroup.f
167c167
< IF(ITIME.EQ.2.AND.IGRP(1).LT.0) LSIGN = 1 

---
 >           IF(ITIME.EQ.1.AND.IGRP(1).LT.0) LSIGN = 1

 > diff mdread.f.orig mdread.f
121c121
<       IF(NGRPX.LE.0) NGRPX = 70
---
 >       IF(NGRPX.LE.0) NGRPX = 400

With best regards,

Ting

David Case wrote:
> On Tue, May 21, 2002, Ting Wang wrote:
> 
> 
>>In previous version of Anal, the group definition "RES  -1 386" was used 
>>for calculating the interaction energies between each residue in the 386 
>>residues.
>>
>>But Anal in Amber7 does not accept this definition. Is it right?
> 
> 
> I don't know...I hardly ever use anal myself, and I have never used this
> feature.  Maybe someone on the mailing list will have an answer for you.
> Otherwise, you will have to study the code.
> 
> ...regards...dac
> 

-- 
Dr. Ting Wang

European Media Laboratory
Villa Bosch
Schloss-Wolfsbrunnenweg 31c
69118 Heidelberg
Germany
Tel: +49 6221 533 262
Fax: +49 6221 533 298
Email: ting.wang_at_eml.villa-bosch.de