Hi,
I am trying to get a list of residues within a certain cutoff from the
center of mass of my structure (this should be similar to the biotin
tutorial, I know).
I am using the following input file for carnal
# CUTRES: list residues within cutoff of group
FILES_IN
PARM p1 sph20.prmtop;
STREAM s1 sph20.prmcrd;
FILES_OUT
DECLARE
CUTRES c1 cmass 14.0;
OUTPUT
END
and the command
carnal < carnal.in> carnal.out
And I get the following error:
CUTRES c1 cmass 14.0;
.................^
Error in stdin line 7: CUTRES: expected group id or coords of center
Last token was cmass
I've tried various combinations, also using the following variant:
# CUTRES: list residues within cutoff of group
FILES_IN
PARM p1 sph20.prmtop;
STREAM s1 sph20.prmcrd;
FILES_OUT
DECLARE
GROUP g1 cmass;
CUTRES c1 g1 14.0;
OUTPUT
END
but nothing seems to work.
Anyone can explain better what is the correct usage of the groupid%....
examples in the manual?
Thank you,
Ioana
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* Ioana Cozmuta, PhD * *
* NASA-AMES Research Center * "Gravitation can not be held responsible*
* Mail Stop 230-3 * for people falling in love" *
* Moffet Field * *
* phone: (650) 604-0993 * Albert Einstein*
* fax: (650) 604-0350 * (1879-1955) *
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Received on Fri Dec 06 2002 - 15:47:56 PST
