[gmx-users] Difference in hydrogen bond lifetimes with and without pbc

Erik Marklund erik.marklund at kemi.uu.se
Thu Aug 31 12:29:32 CEST 2017

Dear Apramita,

What version are you using? There might have been some PBC-related bugs that were fixed if memory serves me right.

Kind regards
Erik Marklund, PhD, Marie Skłodowska Curie INCA Fellow
Department of Chemistry – BMC, Uppsala University
+46 (0)18 471 4539
erik.marklund at kemi.uu.se<mailto:erik.marklund at kemi.uu.se>

On 29 Aug 2017, at 15:26, Apramita Chand <apramita.chand at gmail.com<mailto:apramita.chand at gmail.com>> wrote:

Dear Eric and other Gromacs users,
Thanks for clarifying about how different timescale of trajectories can
affect lifetimes
But the case with and without pbc have same length of trajectories (100 ns).
Then why the difference in lifetimes ( 1793ps with pbc and 2345 without pbc)
Which can be regarded as more accurate?

Yours sincerely,
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