AMBER Archive (2009)

Subject: [AMBER] sleap and check

From: Alan (alanwilter_at_gmail.com)
Date: Wed Mar 18 2009 - 06:18:27 CDT

Hi there,
Can someone confirm that 'check MOL' command in a sleap session is not
available? Would it be a bug? Or what would be the equivalent?

In my sleap.in file I have:

source leaprc.ff99SB
source leaprc.gaff
set default fastbld on
DMP = loadpdb dmp.pdb
check DMP
saveamberparm DMP dmp_AC.prmtop dmp_AC.inpcrd
saveoff DMP dmp_AC.lib
quit

>sleap -f sleap.in
...
Warning: as fragment.mol2 under you working directory.
[gtkleap]$ check DMP
check: command not found!

If I comment out 'check DMP' line, all goes fine.

Cheers,
Alan 

-- 
Alan Wilter S. da Silva, D.Sc. - CCPN Research Associate
Department of Biochemistry, University of Cambridge.
80 Tennis Court Road, Cambridge CB2 1GA, UK.
>>http://www.bio.cam.ac.uk/~awd28<<
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