[MMTK] Potential Energy: NaN issue

Reginald Smith rsmith at sloan.mit.edu
Fri Feb 1 19:04:52 UTC 2013


Great, thanks for your help.
Reggie
On Feb 1, 2013 12:06 PM, "Konrad Hinsen" <konrad.hinsen at fastmail.net> wrote:

> Reginald Smith writes:
>
>  > Ok, sorry I was trying to find out if MMTK could calculate the
>  > approximate minimum free energy profile ab initio from a
>  > sequence. Is there a way to do this with MMTK or should I try
>  > another tool?
>
> MMTK doesn't generate structure, so you need some other tool for that.
> In the rare cases I need to generate ab-initio structures, I use PyMol
> and then load the PDB file from PyMol into MMTK.
>
> Konrad
>
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