On 12/3/13 6:17 AM, Hardy, Adam wrote:
I've just started doing atomistic simulations over the last few weeks as well
and can share what I've learned so far.
I have been using 'automated topology builder'. It only uses the gromos 53a6
forcefield so eliminates the choice if you want to use it. ATB generates the
pdb and itp files for you. There are a lot of molecules already on there or you
can submit you're own using a java script molecule builder.
There may well be other ways to do this but I haven't found them yet.
There are many other sources of parameters for simple molecules like these.
1. http://virtualchemistry.org/
2. https://www.paramchem.org/
3. AmberTools can be used to build (using xLeap) and create topologies
(antechamber) for just about anything under GAFF
There are plenty of other sources. The most important choice is constructing a
model that accurately reproduces quantities of interest. It may take several
attempts using several force fields to find the right one, or you may have to
derive your own model from scratch if none of the existing ones is sufficient.
On 3 Dec 2013 10:14, panzu <sergio.panzu...@estudiante.uam.es> wrote:
Hello to everybody,
I am new in atomistic simulations and a have some doubts about how to do it.
I wanna simulate a mixture of Cyclohexane, Toluene and Dodecane.
My questions are, ¿Where do I get the pdb files of these molecules
from? and ¿How do I know which force field I should choose in pdb2gmx
in order to make the itp file?
You don't need pdb2gmx at all here. The topology should be manually
constructed; pdb2gmx is not useful in cases like these.
-Justin
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Justin A. Lemkul, Ph.D.
Postdoctoral Fellow
Department of Pharmaceutical Sciences
School of Pharmacy
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Baltimore, MD 21201
jalem...@outerbanks.umaryland.edu | (410) 706-7441
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