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
acromolecule
> no longer dominates the energetics. I would appreciate your input.
>
> Art
>
> On Jun 4, 2010, at 5:45 PM, Mark Abraham wrote:
>
>>
>>
>> - Original Message -
>> From: Arthur Roberts
>> Date: Saturday, June 5, 2010 4:57
>>
dominates the energetics. I would appreciate your input.
Art
On Jun 4, 2010, at 5:45 PM, Mark Abraham wrote:
- 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
- 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
Hi, all,
Is there a way to increase the tolerance for Conjugate Gradient energy
minimization?
It seems that I can only get a Tolerance (Fmax) = 1e-4
emtol doesn't seem to do the trick. I tried several values.
Much appreciated,
Art
Dr. Arthur Roberts, Ph.D.
University of California, San Di
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