unanswered Reverse transformation

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11 years 1 month ago #1416 by martini
Reverse transformation was created by martini
Hello,

I would like to perform a reverse transformation CG to AA. FOr this I following the tutorial "reverse transformation".
I found a small problem on the step below:

5. Use to create a grompp topol.tpr file.

6. Perform a SA run by typing

mdrun-cg.gro coarse-v

7. Change the number of simulation steps to SA 1000 and time parameters to 0 1.5 0 1.5 0 1.5 in your mdp file. (see comments for additional options at the bottom mdp of fg.mdp file) Perform another SA run with the altered parameters.

8. Change the number of simulation steps to SA 5000 and time parameters to 0 7.5 0 7.5 0 7.5. Perform a SA run again.

9. If You have enough time, change the number of simulation steps to 60,000 SA and time parameters to 0100 0100 0100. Repeat the SA run.

In step 5 we construct a file topol.tpr but we do not reuse in step 6. Similarly, in step 7 we are asked to make another run with changes at the file fg.mdp but suddenly the old run (step 6) is overwritten? or does it use the files run 6?

Thanks a lot,

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