On Mon, Jun 18, 2012, Brandon Sim wrote:
>
> This is incorrect: the GDP files at the website above should have everything
> > you need.
> >
>
> There is an .frcmod file there - could you or anyone else outline briefly
> how to use just the parameter file to create a unit to load to create a
> library file such that minimisation can occur?
There is a "guide to usage", a frcmod file and a prep file. After reading the
"guide to usage", you basically use loadAmberPrep to load the prep file,
loadAmberParams to load the frcmod file, and loadPdb to load a pdb file. If
you have other components (e.g. a protein) you would also need to source an
appropriate leaprc file, such as leaprc.ff12SB.
...good luck....dac
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Received on Tue Jun 19 2012 - 01:30:04 PDT
