From: Subbusinger N (subbu813_at_gmail.com)
Date: Fri Nov 14 2014 - 00:20:24 CST
Thank you for your response.
On Thu, Nov 13, 2014 at 11:20 PM, Kenno Vanommeslaeghe <
kvanomme_at_rx.umaryland.edu> wrote:
> From a microscopic POV, every particle in your powder is a gigantic
> crystal. So all you need to do is set up a crystal simulation using the
> unit cell from the PDB. The only thing you need to be careful about is that
> even though your powder looks dry, it's full of water that is not resolved
> in the X-ray structure, so you do actually need to run some kind of
> solvation protocol.
>
> On 11/13/2014 01:02 AM, Subbusinger N wrote:
>
>> Hi,
>> I want to simulate solid crystal powder. I don't need to solvate it. How
>> to prepare the input files and proceed for the simulation.
>>
>> thanks in advance
>>
>> Subrahmanyam,
>> Research scholar
>> IIT kGP
>>
>>
>>
>
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