Hello every body
I want to do umbrella sampling following Mr. Justin Lemkul Tutorial. I simulated and prepared lipid bilayer by version 4 of gromacs before, now in continuous in order to do the umbrella sampling tutorial (which is updated to version 5.x. ) I want to know whether I have to simulate the lipid bilayer again with v. 5.x of gromacs to continue umbrella sampling or its not nessasery.
thanks.
It depends, if you can re-simulate, then it may be advantageous for the longer run, otherwise, you can still use the gmx v4 (which is fine btw). You just need to look into the analysis commands and run them accordingly.
Since, simulations are expensive to run, so you can use previously generated trajectory and analyze it. Moreover, you can even use the gmx5 to analyze the gmx4 trajectory, as Gmx is backward compatible as discussed here:
Is there a way to force Gromacs 5 to run in the same manner as Gromacs 4? | ResearchGate
Its not necessary, as you already simulated using version 4 just ran with that files in version it will work
thanks. but since the linked files on the tutorial are updated to v 5 and of v. 4 is no longer available I wonder if i can continue v 4 with v.5. any idea?
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