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DLPOLY  August 2017

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Subject:

Re: dlpoly 4.07: frozen slab in NPT simulation

From:

Alin M Elena <[log in to unmask]>

Reply-To:

DL_POLY Mailing List <[log in to unmask]>

Date:

Thu, 10 Aug 2017 16:27:23 +0100

Content-Type:

text/plain

Parts/Attachments:

Parts/Attachments

text/plain (33 lines)

Hi Giulia,

can you drop you input file to [log in to unmask] to have a look.

Regards,
Alin

On Thursday, 10 August 2017 16:10:07 BST you wrote:
> Hello,
> 
> I am using DLPOLY 4.07 and I would like to do a NPT simulation keeping
> frozen the core of my slab, however it looks like it is unfeasible, as
> the calculations stop, while they run smoothly if either
> i) I freeze the core of the slab and run in NVT ensemble
> ii) I unfreeze the complete slab and run in NPT ensemble
> The slab is in a solution and I need to do the production run in an NPT
> ensemble to take into account eventual changing in volume of the solution.
> 
> Thanks,
> Best Regards


-- 
Without Questions there are no Answers!
______________________________________
Dr. Alin Marin ELENA, F24
Daresbury Laboratory, STFC
Keckwick Lane
Daresbury, Cheshire
UK, WA4 4AD
+44 (0) 1925 60 3080
_______________________________________

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