[gmx-users] Tabulated potential, derivative errors and interpolation
devicerandom at gmail.com
Fri Jan 8 20:18:14 CET 2010
David van der Spoel ha scritto:
> On 1/7/10 9:00 PM, ms wrote:
>> Update: It seems that, fixing the attractive values, the repulsive
>> values are well-behaved as well and the large errors disappear.
>> Sorry for bothering you! I was fixated on the repulsion and I didn't
>> notice the blunder on the attraction...
>> However it would be nice to know, just for the record, why errors in the
>> attraction lead to the weird oscillations in the repulsion...
> Can you please file a bugzilla? This behavior does not seem correct.
> Please upload the necessary files to reproduce the problem.
By the way, there's one thing bewildering me now.
*All* the signs I had before were wrong, possibly, because if I remember
correctly, in the .xvg table one has to put *minus* the derivative, and
for a repulsion term, this is expected to be a *positive* value (the
function will be monotonous decrescent).
Yet rtab14.xvg gives me *negative* values there.
Is the convention of rtab and of the tables different?
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