[MMTK] Errors in energy evaluation with mg ion
rng7 at cornell.edu
Tue Jul 20 22:38:01 CEST 2004
Eric Zollars wrote:
> A quick look at your errors suggests that the energy evaluator is
> looking for the Lennard-Jones parameters. I could be wrong, but check
> out the argon entry in Database/Atoms/ar for comparison.
> Good luck.
Thanks for the suggestion, but as a check I appended the following lines
from the Atoms/ar to my Atoms/mg and I still get the same error.
LJ_radius = 3.4*Ang
LJ_energy = 120*K*k_B
b_coherent = 1.909*fm
b_incoherent = 0.*fm
b_coherent_deut = 1.909*fm
b_incoherent_deut = 0.*fm
I hope I don't need to go mucking with the Amber files. Does anyone else
> Ryan Gutenkunst wrote:
>> Hi all,
>> I'm trying to simulate a protein along with a magnesium ion present in
>> the pdb file, and I'm getting errors in the energy evaluation.
>> Below I've attached the traceback, and my Database files Atoms/mg and
>> Does anyone know what's wrong?
>> Thanks for any help,
>> The traceback is here:
Ryan Gutenkunst |
Cornell Dept. of Physics | "It is not the mountain
| we conquer but ourselves."
Clark 535 / (607)255-6068 | -- Sir Edmund Hillary
AIM: JepettoRNG |
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