OK thanks again, also I don’t have a protein…. only two different small molecules, but I guess it is possible to do it.
Thanks!!
Very useful help, I appreciate a lot.
Fabian
Dr. Fabian Glaser
Head of the Structural Bioinformatics section
Bioinformatics Knowledge Unit - BKU
The Lorry I. Lokey Interdisciplinary Center for Life Sciences and Engineering
Technion - Israel Institute of Technology, Haifa 32000, ISRAEL
fglaser at technion dot ac dot il
Tel: +972 4 8293701
http://bku.technion.ac.il
> On 17 Nov 2015, at 6:06 PM, Hannes Loeffler <Hannes.Loeffler.stfc.ac.uk> wrote:
>
> On Tue, 17 Nov 2015 17:35:04 +0200
> Fabian gmail <fabian.glaser.gmail.com> wrote:
>
>> Dear Hannes,
>>
>> Thanks a lot, it looks very interesting and relevant, my molecules
>> are much larger (ritonavir and darunavir) but still I maybe able to
>> use similar ideas.
>
> Regarding the number of atoms the following may be of use
> https://mailman-1.sys.kth.se/pipermail/gromacs.org_gmx-users/2015-July/099194.html
>
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Received on Tue Nov 17 2015 - 08:30:04 PST
