Re: Jump in Electrostatic Energy between two values

From: M. Madhu (
Date: Fri Feb 10 2006 - 16:47:07 CST

Hi Marcos,

Thank you very much for your reply with valuable suggestions. When
I use uniform time step, I don't see large jumps in electrostatic energies.

Thanks again.


>From: Marcos Sotomayor <>
>To: "M. Madhu" <>
>Subject: Re: namd-l: Jump in Electrostatic Energy between two values Date:
>Fri, 10 Feb 2006 14:49:44 -0600 (CST)
>Hi Madhu
>Likely, the behavior you see is caused by the use of a multiple time
>stepping algorithm:
>>timestep 1
>>nonBondedFreq 2
>>fullElectFrequency 4
>The values that make sense should be those at a time step that is multiple
>of 4 (after minimization).
>If you use a uniform time step (1 1 1) you should not see that behavior.
>Hope this helps,

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