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
