NPT calculation on CP2K

bharat bharats... at gmail.com
Wed Aug 27 00:32:42 CEST 2014


Hello Matt,

Thank you for your reply. Let me make it more clear. When I perform NVT 
simulations, I have no problem using PBC on VMD, meaning that my DCD file 
is OK.. For NPT calculation, since it changes volume every step, VMD does 
not able to read DCD to calculate RDF. I don't find many people doing 
constant pressure MD using CP2K. Does DCD file we get from CP2K from NPT 
calculation have no problem? DCD file is in binary format, we are not able 
to read.

Bharat

On Tuesday, August 26, 2014 4:57:18 PM UTC-4, Matt W wrote:
>
> Not to be awkward, but - this is two questions:
>
> (I) the vmd question should go to the vmd forum 
>
> (II) The semi-empirical angle I can't answer.
>
> I think in (i) that vmd doesn't gracefully handle variable box 
> simulations...
>
> Matt
>
> On Tuesday, August 26, 2014 3:36:33 PM UTC+1, bharat wrote:
>>
>> Hello cp2k experts,
>>
>> I am trying to perform NPT_F (NPT with flexible cell) simulations for 64 
>> water molecules using semiempirical methods. VMD gives error to calculate 
>> radial distribution function using PBC.
>>
>> Does anyone perform constant pressure simulation using CP2K? How to 
>> calculate RDF using PBC on VMD? I did not find people using perform NPT 
>> calculation on discussion forum except 1 or 2. Can anyone provide sample 
>> input for such calculation?
>>
>> Thank you.
>>
>> Sincerely,
>> Bharat Sharma
>>
>
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