RE: AMBER: HOLD fixed vs restraint mask

From: Ross Walker <ross.rosswalker.co.uk>
Date: Tue, 21 Oct 2008 11:33:32 -0700

Hi Taufik,

> Hold the DNA fixed
> 100.0
> RES 1 40
> Hold the protein fixed
> 100.0
> RES 41 154
> END
> END'
>
 
> rfree: Error decoding variable 2 2 from:
> Hold the

I believe that you need this all on 1 line so:

Hold the DNA fixed
100.0
RES 1 40 41 154
END
END

Although you might be better off using the restraint_mask syntax which would
be, I think, ':1-40,41-154' or you could just write this as ':1-154' I
assume...

Note 100.0 is probably too large a restraint for actual MD - you should
probably reduce this to 10.0 or less.

All the best
Ross


/\
\/
|\oss Walker

| Assistant Research Professor |
| San Diego Supercomputer Center |
| Tel: +1 858 822 0854 | EMail:- ross.rosswalker.co.uk |
| http://www.rosswalker.co.uk | PGP Key available on request |

Note: Electronic Mail is not secure, has no guarantee of delivery, may not
be read every day, and should not be used for urgent or sensitive issues.




-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" (in the *body* of the email)
      to majordomo.scripps.edu
Received on Wed Oct 22 2008 - 05:10:59 PDT
Custom Search