Re: AMBER: (no subject)

From: David A. Case <case.scripps.edu>
Date: Tue, 5 Aug 2003 12:32:56 -0700

On Tue, Aug 05, 2003, Narang Manpreet Kaur wrote:
>
> I want to add a a waterbox with with different x, y, and z dimensions.
> I tried the following
> solvatebox commar WATBOX216 30.17 31.27 49.96

When you want different buffers in different directions, the third argument
needs to be a LIST (see p. 24 of the Users' Manual). So you should write
something like this:

solvatebox commar WATBOX216 { 30.17 31.27 49.96 }

(You might also want to use a closeness parameter of about 0.8 or so.)

...good luck...dac 

-- 
==================================================================
David A. Case                     |  e-mail:      case.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.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Tue Aug 05 2003 - 20:53:01 PDT
Custom Search