Hi,
thanks for the fast reply. We used packmol to generate the initial
coordinates of the water and acetonitrile molecules and then used tleap
to set the periodic box and neutralize the system. Is this information
sufficient or are you asking for any specfic parameters?
Thanks for your help,
Andy
On 04/05/2017 02:46 PM, Marcos Serrou do Amaral wrote:
> Hi Andreas,
>
> How did you get your initial coordinates ?
>
> ---
> Marcos S.A.
>
>
> On Wed, Apr 5, 2017 at 8:35 AM, Andreas Tosstorff <
> andreas.tosstorff.cup.uni-muenchen.de> wrote:
>
>> Hi all,
>>
>>
>> I am trying to simulate a protein in a 60% acetonitrile, 40% water
>> mixture. I observed that the two solvents arrange in layers rather than to
>> form a homogeneous mix. See the attached pictures and input files.
>>
>>
>> Any advice on how to perform simulations with solvent mixtures?
>>
>>
>> Best,
>>
>> Andy
>>
>>
>>
>>
>> --
>> M.Sc. Andreas Tosstorff
>> Lehrstuhl für Pharmazeutische Technologie und Biopharmazie
>> Department Pharmazie
>> LMU München
>> Butenandtstr. 5-13 ( Haus B)
>> 81377 München
>> Germany
>> Tel.: +49 89 2180 77059
>>
>>
>> _______________________________________________
>> AMBER mailing list
>> AMBER.ambermd.org
>> http://lists.ambermd.org/mailman/listinfo/amber
>>
>>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
--
M.Sc. Andreas Tosstorff
Lehrstuhl für Pharmazeutische Technologie und Biopharmazie
Department Pharmazie
LMU München
Butenandtstr. 5-13 ( Haus B)
81377 München
Germany
Tel.: +49 89 2180 77059
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Apr 05 2017 - 06:00:10 PDT
