Re: [AMBER] Fwd: Mn2+ parameter and crystal water

From: David A Case <case.biomaps.rutgers.edu>
Date: Mon, 25 Jun 2012 07:42:31 -0400

On Sun, Jun 24, 2012, Indrajit Deb wrote:
>
>
> Starting new chain with MG2
> Starting new chain with MG2
> Creating new UNIT for residue: MN sequence: 12
> Starting new chain with
> Created a new atom named: MN within residue: .R<MN 12>
> Starting new chain with TP3
> Starting new chain with TP3
> Starting new chain with TP3
> Starting new chain with TP3
> Starting new chain with TP3
> Starting new chain with TP3
>
> My questions are:
>
> 1. Is it working with crystal waters ?

Looks OK to me.

> 2. Is it working with the Mg2+

Yes, but bear in mind that Mg2+ parameters have problems.

> 3. How to get the Mn2+ parameters ?

I don't know. You could think about replacing Mn2+ with Mg2+.

....dac


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Received on Mon Jun 25 2012 - 05:00:03 PDT
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