[gmx-users] Ever increasing versions of gromacs and problem of choosing the correct version.

atb files atbfiles at zoho.com
Sat Feb 23 05:09:16 CET 2019


            Dear users,Does anybody know a reliable, correct, tested version of gromacs, that can be installed on high performance computing (HPC) facility.Recently, I and my colleague performed the same simulation with the same files but with different gromacs version, one is gromacs 5.0.2 and other is gromacs 2018.5. We observed the sizeable difference obtained in the density. I was using 2018.5, hoping that, since it is the latest version, it has to be better than the older version, however, 5.0.2 was giving the values close to experimental results! Now how do we beforehand know which version should be used? because we have lost 2-3 months of computational time and energy by using 2018.5. It's is good that yesterday, 2018.6 was released, however, since we have HPC which requires a lot of procedure and permissions to install new versions, I was wondering whether there is any gromacs version which I can install, which is reliable and correct and I need not to upgrade it at least for 2 years.Thanks.Sent using Zoho Mail


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