Hi, Xiaoling
You may try the SMD method in NFE module, with the use of RMSD as the
reaction coordinates
for the details of this usage, you can check the manual section 21.6.3 for
the usage of &smd,
and 21.6.2 for the RMSD reaction coordinate
Feng
On Thu, Oct 18, 2018 at 2:54 PM Xiaoling Leng <lengxl916.gmail.com> wrote:
> Hello,
>
> I want to perform a targeted MD simulation on a membrane protein. However
> it is not supported in the pmemd GPU version. May I ask is there any
> alternative way for doing it using GPU? Or like what other types of
> restraints is available in the pmemd can help to simulate a transition in
> between structures?
>
> Thanks.
>
> Xiaoling Leng
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--
Feng Pan
PostDoc
North Carolina State University
Department of Physics
Email: fpan3.ncsu.edu
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Received on Thu Oct 18 2018 - 15:30:03 PDT
