Re: [AMBER] Some basic question

From: David A Case <>
Date: Tue, 28 May 2019 13:51:29 -0400

On Fri, May 24, 2019, Sina wrote:
>2- Which amber force field is more suitable to simulate small
>hydrocarbons like propane and butane spatially at extreme condition?

There is no existing Amber force field for hydrocarbons that would be
expected to work at extreme conditions (although GAFF2 might be OK,
depending on what you mean by "extreme").

>3- Is there a document or tutorial for reparametrising the amber force
>filed. I want to parametrise  it for small hydrocarbons at extreme

Not really...force fields that work under a wide variety of conditions
are generally more complex that those that work in water at room
temperature. If you haven't yet done so, peruse "Computational
Approaches for Chemistry Under Extreme Conditions", edited by N.
Goldman. That might help you narrow down your questions.

....good luck...dac

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Received on Tue May 28 2019 - 11:00:04 PDT
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