Thanks Wei,
My bad too because I didn't see this before. I will do more tests with
ligands here and if I find anything else missing in comparison to tleap I'll
let you know.
Cheers,
Alan
On Wed, Mar 18, 2009 at 14:40, Wei Zhang <wei.zhang.uth.tmc.edu> wrote:
> 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<<
>>>>
>>> _______________________________________________
>> AMBER mailing list
>> AMBER.ambermd.org
>> http://lists.ambermd.org/mailman/listinfo/amber
>>
>
>
> _______________________________________________
> AMBER mailing list
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>
--
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 - 01:11:10 PDT
