[gmx-users] Coordinates not matching with topology file

soumadwip ghosh soumadwipghosh at gmail.com
Thu Sep 14 19:49:07 CEST 2017


You can look into which files you have downloaded from the ATB server.
Since gromos53a6 is the ff employed, ATB will generate both all atom
(AA) and united atom (UA) models. Make sure you have taken the correct
(say) UA coordinate and the corresponding UA itp (topology) files.
Make sure you don't mix and match between the two.

Best of luck

Soumadwip Ghosh
Post Doctoral Research Fellow
City of Hope Cancer Research Center
Duarte 91010, CA

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