NPT calculation on CP2K

Matt W MattWa... at
Wed Aug 27 07:28:52 UTC 2014

Ah, OK - can you read an NPT simulation into VMD in general? If it loads 
and you can "get pbc" at different frames in the tkconsole, then it is a 
limitation of the rdf code.


On Tuesday, August 26, 2014 11:32:42 PM UTC+1, bharat wrote:
> 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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