problem in FIST calculations of calcite (NaNs after 1st step)

Matt W MattWa... at
Tue Nov 25 16:35:56 UTC 2014

Hi Wojtek,

not sure exactly, but:
(i) your bend potential is ludicrously strong - think you've probably 
misconverted units
(ii) not sure the ordering of atoms in your torsion is what you want - or 
if you want a pure torsion for a planar trigonal molecule... 

HTH you track down the problem


On Wednesday, November 19, 2014 10:35:37 PM UTC, Wojtek wrote:
> Hi,
> I'm trying to run calcite force field calculations. I've started from the 
> simplest configuration with just one CaCO3 unit. The first energy 
> evaluation looks OK, but in the next step I'm getting NaN. Also coordinates 
> are NaNs.
> Interestingly when I exclude angles and dihedrals, the simulation runs 
> without problems. 
> What I'm doing wrong? 
> I'm attaching the input and output files for both cases. 
> Thanks 
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