[AMBER] box of polar molecules using amoeba force field

From: Xiaoliu Zhang <xzhan91.lsu.edu>
Date: Fri, 5 Aug 2016 21:32:46 +0000

Dear Amber users,

I generated a box of methanol in amoeba09 force field through TINKER following the instruction of amber16.
In the box there are 118 methanol molecules and the size of the box is 20 20 20.

I used analize command from tinker to generate the .analout file, and then used the tinker_to_amber to generate the topology and coordinate file of the box.

Since molecules are all aligned in the same direction, I used sander to minimize and relax it. However, it gave me an error:

dipoles failed to converge: rms incresing!

I also tried to minimized it by tinker, and tinker also gave me an error:

INDUCE -- Warning, Induced Dipoles are not Converged

TINKER is Unable to Continue; Terminating the Current Calculation

I know there're many users making box of polar molecules with amoeba.

How do you solve this problem?

Many thanks,


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Received on Fri Aug 05 2016 - 15:00:03 PDT
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