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Free Energy Calculation
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1 year 8 months ago - 1 year 8 months ago #9485
by FJSP22
Free Energy Calculation was created by FJSP22
Hi, folks!
I'm running free energy of solvation of some molecules using Thermodynamic Integration (TI). After I ran the Bennet acceptance ratio I got only the histogram and the message "No results to calculate". I don't understand what's happening, because I got this message only in CG calculations, my atomistic predictions run without problems. Have someone faced this kind of problem? I think my setup and protocol are fine.
Command: gmx bar -f dhdl*xvg -o -oi -oh -b 10000
Details: I'm using a soft-core potential (with ? of 0.5 and power set to 1). My systems were minimized and equilibrated for 50 ns. Each lambda point was run for 20 ns, but only the last 10 ns were used in gmx bar calculation (-b 10000). I'm using MARTINI 3 (FF), GROMACS 2022.0, 31 lambda points (first I decouple electrostatic and then van der Waals).
I'm running free energy of solvation of some molecules using Thermodynamic Integration (TI). After I ran the Bennet acceptance ratio I got only the histogram and the message "No results to calculate". I don't understand what's happening, because I got this message only in CG calculations, my atomistic predictions run without problems. Have someone faced this kind of problem? I think my setup and protocol are fine.
Command: gmx bar -f dhdl*xvg -o -oi -oh -b 10000
Details: I'm using a soft-core potential (with ? of 0.5 and power set to 1). My systems were minimized and equilibrated for 50 ns. Each lambda point was run for 20 ns, but only the last 10 ns were used in gmx bar calculation (-b 10000). I'm using MARTINI 3 (FF), GROMACS 2022.0, 31 lambda points (first I decouple electrostatic and then van der Waals).
Last edit: 1 year 8 months ago by FJSP22. Reason: Previous attempts results in an error and message was not published.
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1 year 8 months ago - 1 year 8 months ago #9486
by FJSP22
Replied by FJSP22 on topic Free Energy Calculation
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Last edit: 1 year 8 months ago by FJSP22. Reason: I could publish my question now.
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