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

From: Jernej Zidar (jernej.zidar_at_gmail.com)
Date: Fri Mar 25 2011 - 12:57:00 CDT

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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