Viewing binding free energy per frames

[Dong Man Jang]

Hello,

I have very simple question.

I run gmx_MMPBSA to calculate binding free energy by following the ST example on the homepage as below,

$ gmx_MMPBSA -O -i mmpbsa.in -cs com.tpr -ci index.ndx -cg 1 13 -ct com_traj.xtc -lm ligand.mol2

-----mmpbsa.in-----

startframe=5, endframe=20, verbose=2,

forcefields="oldff/leaprc.ff99SB,leaprc.gaff"

/

&gb

igb=5, saltcon=0.150,

----------

How can I see the binding free energies result at every frames? 

(For example, from frame 5 to frame 20.) 

I could see only average result with gmx_MMPBSA_ana

Many thanks

Dongman Jang

[Mario Ernesto]

Hi there! check these videos:

https://valdes-tresanco-ms.github.io/gmx_MMPBSA/analyzer/#binding-free-energy-calculation-gb-ie (second 19)

https://valdes-tresanco-ms.github.io/gmx_MMPBSA/analyzer/#functionalities (second 59)

cheers!

Mario E.

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[Dong Man Jang]

Oh... I found it!

Thank you for your kind response!

Sincerely,

Dongman Jang

2021년 7월 2일 금요일 오후 5시 26분 37초 UTC+9에 marioe911116님이 작성: