**From:** Mcguire, Kelly (*klmcguire_at_UCSD.EDU*)

**Date:** Thu Sep 22 2022 - 14:40:43 CDT

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Thanks for the response. I am using a 10 ps decorrelation time which was recommended in a couple of publications. I could bump that up.

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From: Josh Vermaas <vermaasj_at_msu.edu>

Sent: Thursday, September 22, 2022 1:15:36 PM

To: namd-l_at_ks.uiuc.edu <namd-l_at_ks.uiuc.edu>; Mcguire, Kelly <klmcguire_at_UCSD.EDU>

Subject: Re: namd-l: MMPBSA Question

Hi Kelly,

Would you expect your standard deviation to go down with more frames/data points? The standard deviation measures in some general sense how far away a typical measurement is away from the mean of a measurement. If you took 1000 samples from a gaussian distribution, the standard deviation would be basically the same as if you took 1,000,000 samples. The standard error of the mean does decrease with increasing number of samples.

The better question I think is how many actually independent samples you have in your 5000 DCD frames. CaFE is assuming something like a ~100ps decorrelation time between frames. Is that enough? No idea, but technically you want independent samples when calculating a standard error.

-Josh

On 9/22/22 1:56 PM, Mcguire, Kelly wrote:

Question about standard deviations with MMPBSA. Should I use millions of snapshots for better standard deviations. I ran a 10 nanosecond simulation of my protein-peptide complex (2 fs timesteps, saved to dcd every 1000 steps). That would be 5,000 frames total in the DCD. I used CaFE and NAMD to get my MMPBSA result (single trajectory method). For CaFE I used stride 5 for the trajectory so that I would use a frame every 10 ps, thus a total of 1,000 frames for the MMPBSA calculation. My result is in the attached file. I get -29.3 kcal/mol with a standard deviation of 11.5. That's a large standard deviation. But, my standard error seems decent (11.5/sqrt(1,000) = 0.37), which appears to be what others report for these calculations instead of the standard deviation. So is this a good result for a single trajectory only using 1,000 frames for the calculation, or do I really still need to use millions of frames? Thanks!

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Dr. Kelly McGuire

Herzik Lab - Postdoc

Chemistry/Biochemistry Department

Natural Science Building, 4104A, 4106A, 4017

-- Josh Vermaas vermaasj_at_msu.edu<mailto:vermaasj_at_msu.edu> Assistant Professor, Plant Research Laboratory and Biochemistry and Molecular Biology Michigan State University vermaaslab.github.io

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