Hi,
On Tue, Jul 22, 2014 at 1:23 AM, Kshatresh Dutta Dubey <kshatresh.gmail.com>
wrote:
> I have some queries regarding lie command in cpptraj of amber14 manual.
> In section 28.10.27, it is not clear to me that what does stand for <name>.
>
As with several other cpptraj commands (e.g. 'distance'), this is just the
resulting data set name. If not specified a default name will be given.
> Similarly I am bit confused that whether I should use command like :
>
> lie Ligand :619 Surroundings :1-618 out outfilename
> or
>
> lie :619 :1-618 out outfilename
>
The second form since 'Surroundings' is not a keyword (the command asks for
'<Surroundings mask>').
Hope this helps,
-Dan
>
> Here 619 is ligand and 1-618 are protein.
>
> I will deeply appreciate your suggestions.
>
> --
> Regards
> Kshatresh
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--
-------------------------
Daniel R. Roe, PhD
Department of Medicinal Chemistry
University of Utah
30 South 2000 East, Room 201
Salt Lake City, UT 84112-5820
http://home.chpc.utah.edu/~cheatham/
(801) 587-9652
(801) 585-6208 (Fax)
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Received on Tue Jul 22 2014 - 08:00:02 PDT
