Thanks David, I will look through the manual!
Best wishes
Mahmoud
On 3/24/11 5:44 PM, David A Case wrote:
On Thu, Mar 24, 2011, Adrian Roitberg wrote:
You can do umbrella sampling in amber using restraints
I do not think we have a tutorial for that, but if you read on umbrella
in general, it should be simple to see how you use restraint potentials
to do it in amber.
Just to add to Prof. Roitberg's comments: there is a section (4.2) in the
Users' Manual on "umbrella sampling", with sample inputs. See also Section
4.7.4.
...dac
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Mahmoud E. Soliman
Computational Chemistry & Modeling (PhD)
Department of Chemistry
University of Bath
Bath
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Mahmoud E. Soliman
Lecturer of pharmaceutical organic chemistry
Pharmaceutical Organic Chemistry Dept.
Faculty of pharmacy
Zagazig University
Zagazig
Egypt
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Email:
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[7]mahmoudelkot.gmail.com
References
1. mailto:AMBER.ambermd.org
2.
http://lists.ambermd.org/mailman/listinfo/amber
3.
http://people.bath.ac.uk/mess20/
4.
http://www.bath.ac.uk/person/812559
5. mailto:mess20.bath.ac.uk
6. mailto:meelkot.zu.edu.eg
7. mailto:mahmoudelkot.gmail.com
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Received on Thu Mar 24 2011 - 09:00:08 PDT
