[AMBER] Using custom non-bonding potential, drude oscillator in Amber18

From: Kyeong-jun Jeong <kjeong23.wisc.edu>
Date: Tue, 16 Oct 2018 17:11:42 +0000

Hello everyone,

I would like to use a custom non-bonding potential which does not fit to LJ 12-6 terms in Hamiltonian, and also drude oscillators for explicit polarization.
Is there any way to implement those in the Amber software, especially in pmemd if possible?

It looks like those are not introduced in the reference manual. I know those features can be used in some other softwares/environments such as openmm, but it will be great if I can take the advantage of fast GPU acceleration in Amber.

Is it possible to either change the Hamiltonian or import tabulated potential? Also, are drude oscillators and the dual thermostat for those supported?

Thanks a lot,
Kyeong-jun Jeong

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Received on Tue Oct 16 2018 - 10:30:02 PDT
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