[AMBER] Non - integral charge o unperturbed unit

From: ashwini gupta <wini657.gmail.com>
Date: Thu, 22 Mar 2012 15:38:44 +0530

Dear AmberUsers,

I am doing a metalloprotein simulation. My system contains two Fe metal,
each metal site is disconnected and present at different domains of the
protein. I used MCPB to get charge parameters for each metal site
independently. The charges for each metal site were derived by keeping the
charge of the fragment as 0. When i combine these two metal sites and
generate the inpcrd and prmtop file using leap, I get the following error :

ERROR: The unperturbed charge of the unit: -0.318694 is not integral.
WARNING: The unperturbed charge of the unit: -0.318694 is not zero.

Leap further ignores the warning and creates the inpcrd and prmtop file.

Is it OK if this error is ignored ??

What is the solution to get the net charge of the system = 0

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Received on Thu Mar 22 2012 - 03:30:03 PDT
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