Re: Re: vmd-l: CHARMM parameters for Mn 2+ ion

From: Daniel Aguayo (bioquimico_at_gmail.com)
Date: Fri Mar 25 2011 - 14:45:15 CDT

Tks for sharing..
Is there any reference to cite for the suggested parameters??

Tks.
Daniel Aguayo V.

On Mar 25, 2011, at 1:57 PM, Jernej Zidar wrote:

> Hi.
> Try adding the following to the bottom of your parameter file:
> MN 0.000000 -0.120000 1.710000 ! ALLOW ION
>
> Try adding the following to your topology file:
> at the beginning:
> MASS 91 MN 54.93804 MN ! manganese 2+
>
> at the end:
> RESI MN 2.00 ! manganese ion
> GROUP
> ATOM MN MN 2.00
> PATCHING FIRST NONE LAST NONE
>
> Best regards,
> Jernej
>
> On 25.3.2011, at 16:43, Lisa Brown wrote:
>
>> Hi all,
>> I just want to know that anyone has Mn 2+ ion CHARMM parameters and
>> likes to share with me?
>> Thank you in advance
>> Lisa
>

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