Hi Alan,
Yes, you are right! I forgot to implement this command!
Sorry for the inconvenience.
I will work on this and post a bug fix ASAP.
Sincerely,
Wei
On Mar 18, 2009, at 6:18 AM, Alan wrote:
> 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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Received on Fri Mar 20 2009 - 01:09:01 PDT
