[gmx-users] pulsed external pressure on protein

David van der Spoel spoel at xray.bmc.uu.se
Sun Jul 23 19:42:29 CEST 2017

On 23/07/17 18:51, Aarushi Bhargava wrote:
> Hi all,
> I am looking to apply an external pulsed pressure wave in air with a frequency in GHz on proteins. A suggestion was to implement an external script and then embedding it into the script for gromacs? Can anyone suggest me how to go about it ? Or if there is any other way such as modifying/adding the potentials.

So you will have an air/water interface?
Maybe you want to fiddle with the pressure scaling code, making ref_p 
time dependent. In order to same a GHz wave you will need microsecond 
simulations of course ;)
> Thank you.
> Regards,
> Aarushi

David van der Spoel, Ph.D., Professor of Biology
Head of Department, Cell & Molecular Biology, Uppsala University.
Box 596, SE-75124 Uppsala, Sweden. Phone: +46184714205.

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