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mdrun error after Reverse transformation
- bt12d026
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10 years 8 months ago - 10 years 8 months ago #1944
by bt12d026
mdrun error after Reverse transformation was created by bt12d026
Dear all,
I have reverse transformed my CG system to Gromos53A6 compatible united atomic system through simulated annealing. But when I tried to do energy minimization using gromacs-4.5.5, Its throwing segmentation fault. I can understand that, since I generated my system using the tweaked version of Gromacs (3.3.1), I am experiencing this problem. So, how to run my system using new Gromacs version?
Thank you for your concern
I have reverse transformed my CG system to Gromos53A6 compatible united atomic system through simulated annealing. But when I tried to do energy minimization using gromacs-4.5.5, Its throwing segmentation fault. I can understand that, since I generated my system using the tweaked version of Gromacs (3.3.1), I am experiencing this problem. So, how to run my system using new Gromacs version?
Thank you for your concern
Last edit: 10 years 8 months ago by bt12d026. Reason: spelling correction
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- djurre
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10 years 8 months ago #1951
by djurre
Replied by djurre on topic mdrun error after Reverse transformation
In the downloads >> tools section there is a new tool (BACKWARD/initram.sh) that can do the reverse transformation with a new Gromacs version. I'm affraid we do not have an extensive tutorial for the tool yet.
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