ceste...@unsl.edu.ar wrote:
Hi All
I am trying to analize the dynamics of polysaccharid which include
lactitol grups (b-D-Galp-(1-4)-D-Glc-ol), using ffG53a6 force field.
I need to make a new building block in .rtp file, but I don´t know about
the proper parameters.
Most of the fundamental building blocks you need are already present in the
force field. Check out the relevant .rtp file and you'll find the sugars, as
well as phosphate within a few entities.
Validation will be another story, unless you think "chemical intuition" will be
enough. But real parameter development is laborious. See here:
http://wiki.gromacs.org/index.php/Parameterization
-Justin
Someone has made a lactitol´s block or can help me with the proper
parameters?
Any help would be appreciated.
Carmen
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--
========================================
Justin A. Lemkul
Graduate Research Assistant
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
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