[gmx-users] Wrapping of protein molecules during simulation

Gianluca Interlandi gianluca at u.washington.edu
Wed Aug 28 02:02:19 CEST 2013


I noticed that gromacs breaks molecules due to PBC during the output of 
trajectories. I understand that this can be fixed with trjconv. Is there 
any option in the parameter file to force gromacs to keep molecules whole? 
If not is it for efficiency purposes?

Sorry, if this question might have been asked many times already, but I 
could not find an answer.



Gianluca Interlandi, PhD gianluca at u.washington.edu

Research Scientist at the Department of Bioengineering
at the University of Washington, Seattle WA U.S.A.

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