Regarding gmx_MMPBSA

[palani sathish]

Dear gmx_MMPBSA users,

Recently, I have installed gmx_MMPBSA. I tried with my system to find the binding energy between the monomers. But I got this error. 

[ERROR  ] MMPBSA_Error /opt/software/grom/bin/gmx editconf failed when querying pro.tpr.
           Check the gmx_MMPBSA.log file to report the problem.
MMPBSA_Error: /opt/software/grom/bin/gmx editconf failed when querying pro.tpr. Check the gmx_MMPBSA.log file to report the problem.
Exiting. All files have been retained.

Kindly help me to solve this issue. 

Thank you. 

[marioe911116]

hello there! seems like the gromacs you used to run the system is different from the one used by gmx_MMPBSA (the one in the PATH). Could you please confirm that is the same gromacs? the one used by gmx_MMPBSA is located in "/opt/software/grom/"... is this the same you used to run the system?

cheers!

Mario E.

[marioe911116]

just to sum up as we talked about this offline:

Sometimes we have more than one GROMACS in our computer or cluster... if you run your system using certain GROMACS and that GROMACS is not in the PATH, you could use the variable "gmx_path" under the &general namelist of the mmpbsa.in input file to specify the GROMACS you wanna use with gmx_MMPBSA... This is one of the main advantages of gmx_MMPBSA, the independence of the GROMACS version... the input file should be something like this:

&general
sys_name="my_system",
verbose=2, forcefields="oldff/leaprc.ff99SBildn",leaprc.gaff"
gmx_path="/home/programs/gromacs/bin"
/
&gb
igb=5, saltcon=0.150  
/

replace this "/home/programs/gromacs/bin" for the path to the GROMACS you want to use.