On Sat, Aug 24, 2019, jinfeng liu wrote:
>
> Recently we try to perform PIMD simulation with the MC barostat by
>using Amber18. Unfortunately, we got the error message "PIMD is not
>compatible with the MC Barostat". We really need to use MC barostat in PIMD
>for our purpose. So how could we modify the sander codes to make it ?
I'm cc-ing this request to Jian Liu and Francesco Paesani, who might
know something here but presumably don't follow this mailing list.
I don't think any of the current Amber developers (including me) know
enought about the innards of path-integral methods to help out much.
But maybe someone on the list can chime in with additional knowledge.
....regards...dac
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Received on Fri Aug 23 2019 - 19:30:03 PDT
