AMBER Archive (2005)

Subject: RE: AMBER: parameter for sulfur in thio-octyl-glucopyranoside

From: Spero Manolatos (sperom_at_verizon.net)
Date: Thu May 12 2005 - 17:08:49 CDT

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-----Original Message-----
From: owner-amber_at_scripps.edu [mailto:owner-amber_at_scripps.edu] On Behalf Of
Vijay Manickam Achari
Sent: Monday, May 09, 2005 11:23 PM
To: amber_at_scripps.edu
Subject: AMBER: parameter for sulfur in thio-octyl-glucopyranoside

 

Dear ,

I am attempting to model micelle of thio-octyl-glucopyranoside.

I tried to model the residue of thio-octyl-glucopyranoside using xleap
editor.

After model I tried to save the single residue using SAVEAMBERPARM command.

But it failed to save.

It says improper torsion angles.....

 

How am I should go ahead of this problem?

Where do I can get the parameter for sulfur and glucopyranoside head of
sugar?

In which file I should look for the parameters and how to alter them?

 

 

Can any good self help me to overcome this probem?

Thank you very much

With high hope.

Vijay Manickam Achari

 

 

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