Hi Sunita,
some time ago, we created a consistent parameter set for isolated amino
acids in their zwitterionic form (doi: 10.1007/s00894-014-2478-z).
The parameter set is available via Richard Bryce's website
http://research.bmh.manchester.ac.uk/bryce/amber
(cf
http://ambermd.org/AmberModels.php).
Maybe this helps.
Best regards,
Anselm
On 06/30/2020 01:20 PM, Sunita Patel wrote:
> Dear Users,
>
> I want to generate a topology file and a coordinate file for a single
> residue (Leu) in zwitter ionic form. I went through the manual (LEaP) but
> could not figure out how to do this.
>
> Your help will be highly appreciated.
> Sincerely,
> Sunita
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Received on Tue Jun 30 2020 - 06:30:03 PDT
