Hi Arthur,
Two answers:
It's a pretty fundamental result on numerical analysis that you can only
achieve a tolerance that is sqrt(EPS), where EPS is your floating-point
accuracy. If you need better tolerance you might have to try double precision.
Be careful to use e.g. switched interactions a
Hi Arthur,
The most useful option from my experience is to run Gromacs in double
precision.
You also can try to make emstep smaller (after an initial minimisation
of the crude structure) and use l-bfgs.
Good luck,
Ran
--
--
Ran Friedman
Postdo
I agree the code is fine. Is there a parameter that I need to change
to increase the tolerance? I have issues energy minimizing a small
molecule in the presence of a macromolecule. One work around is to
increase the energy of the small molecule, so that the macromolecule
no longer domina
- Original Message -
From: Arthur Roberts
Date: Saturday, June 5, 2010 4:57
Subject: [gmx-users] How to increase the tolerance for conjugate gradient
minimization
To: gmx users
> Hi, all,
>
> Is there a way to increase the tolerance for Conjugate Gradient
> energy minimization?
>
>
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