[gmx-users] is there any special tutorial for the interaction of nanosheet and amino acids?
rose.rhmn93 at gmail.com
Wed Oct 18 21:51:35 CEST 2017
first thank you for your attntion, i made ZnS nanosheet with VNL
software,it has 33 atoms,i choosed vaccum gap,then i optimized and charged
it with gaussian03,the amino acid is threonin,for the first time i want to
study the interaction of these two structures, i am not even sure that my
nano sheet is suitable for this simulation or not,but as a beginning i
prefer to test it
On Wed, Oct 18, 2017 at 11:20 PM, rose rahmani <rose.rhmn93 at gmail.com>
> first thank you for your attntion, i made ZnS nanosheet with VNL
> software,it has 33 atoms,i choosed vaccum gap,then i optimized and charged
> it with gaussian03,the amino acid is threonin,for the first time i want to
> study the interaction of these two structures, i am not even sure that my
> nano sheet is suitable for this simulation or not,but for the as a
> beginning i prfeer to test it.
> On Wed, Oct 18, 2017 at 10:48 PM, Alex <nedomacho at gmail.com> wrote:
>> That would probably depend on the nanosheet material, the particular
>> amino acid, the solvent & ionic strength, temperature, etc, etc. But no,
>> there is no tutorial and yes, a "nanosheet" can be viewed as a ligand. :)
>> I don't know if this helps, but could you please first give us an idea of
>> what you're trying to do?
>> On 10/18/2017 1:09 PM, rose rahmani wrote:
>>> I am a beginner user of GROMACS, i want to simulate the interaction of
>>> sheet with amino acid ,but i dont know what should do, how should i
>>> with these structures ? is there any tutoroial for interaction of nano
>>> sheet and amino acids?
>>> is it like protein-ligand tutorial in GROMACS tutorial?
>>> with regards
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