Hi,
See also the cpptraj scripts available in the supporting information of:
Bergonzo et al., J. Chem. Theory Comput., 2014, 10 (1), pp 492-499
http://pubs.acs.org/doi/abs/10.1021/ct400862k
Roe et al., J. Phys. Chem. B, 2014, 118 (13), pp 3543-3552
http://pubs.acs.org/doi/abs/10.1021/jp4125099
Note that the kernel density estimator and divergence analysis in the
second reference will be available in the upcoming Amber 14 release
version of cpptraj.
-Dan
On Sat, Apr 5, 2014 at 4:30 AM, Soumendranath Bhakat
<bhakatsoumendranath.gmail.com> wrote:
> You can do it by yourself by following this tutorial
> http://spider.irb.hr/tutorial2/Tutorial2.htm
>
>
> On Fri, Apr 4, 2014 at 10:19 PM, Ibrahim Said <saidibrahim569.gmail.com>wrote:
>
>> Dear Amber users
>> I hope can get a hand for calculating principal component Analysi for my
>> Amber trajectories using ptraj. i.e. the namelist, and command line in
>> ptraj
>>
>> All the best
>> _______________________________________________
>> AMBER mailing list
>> AMBER.ambermd.org
>> http://lists.ambermd.org/mailman/listinfo/amber
>>
>
>
>
> --
> Thanks & Regards;
> Soumendranath Bhakat
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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 Sat Apr 05 2014 - 08:30:08 PDT
