[AMBER] Some basic question

From: Sina <bikaran111.yahoo.com>
Date: Fri, 24 May 2019 16:18:41 +0000 (UTC)

Dear ambertools users,Hello, I am new with ambertools and I have some questions which I highly appreciate any help in advance.
1- How can I  display more decimals in the output sander in pure Quantum  energy minimization ( I get 4 only digit now which is not enough for producing the potential energy surface and monitory the convergence of the SCF).

2- Which amber force field is more suitable to simulate small hydrocarbons like propane and butane spatially at extreme condition?
3- Is there a document or tutorial for reparametrising the amber force filed. I want to parametrise  it for small hydrocarbons at extreme condition 
Any help is highly appreciated.Nice weekend!Sina
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Received on Fri May 24 2019 - 09:30:02 PDT
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