AMBER Archive (2006)

Subject: Re: AMBER: restraintmask

From: Viktor Hornak (hornak_at_csb.sunysb.edu)
Date: Thu May 04 2006 - 13:41:37 CDT

Dear Joseph,

try using the following syntax:

restraintmask=':256 & !@H='

please check section 11.5 (ambmask utility) of Amber manual for more
details about the restraintmask syntax...

Cheers,
-Viktor

Joseph Fernandez wrote:

>I would like to restrain a residue using ntr.
>However, I would only like to restrain the heavy atoms
>(without the hydrogen atoms). WHen I use the
>following syntax:
>
>restraintmask=':256~@H'
>
>I get an error that ~ is an invalid symbol. When I
>use the following:
>
>restraintmask=':256_at_N*,C*,O*'
>
>I also get an error message that * is an invalid
>symbol.
>
>
>Any help on this matter would be greatly appreciated.
>
>Joe
>
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-- 
===================================================================
Viktor Hornak
Center for Structural Biology   Phone: (631)632-1439
SUNY at Stony Brook             Fax:   (631)632-1555
Stony Brook, NY 11794-5115      E-mail: viktor.hornak_at_sunysb.edu
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