NPT calculation on CP2K
MattWa... at gmail.com
Wed Aug 27 09:28:52 CEST 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.
> 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
>> 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.
>>> Bharat Sharma
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