issue with the string related to ligands name

[Sinsilcobio]

Dear @Fabohack and @mokarrom,

I am trying to use MPI-vina with a library of ligands that each have a relatively long name ("Z14154231-1633-Ena_SSD10_pH7.4.pdbqt" for example).
As I run the gridEngineJobScript.sh, I am faced with a bunch of errors regarding loading the ligands (Error: could not open "./Ligand/pH74.pdbqt" for reading).
As I shortened the name of the ligands the problem was resolved. However, I am dealing with a large library and can not change the name of all ligands. I was wondering if there is any way around this issue?

Thank you,
Sajjad

[JGBurgess1]

Dear Sajad - I hope you have resolved this by this time.

However, the length of the ligand name is set to 25 characters maximum.
See the source code for this, near the top of the file.

Conceivably, you could change this constant value to a larger value to accommodate your ligand name length.

Regards,

Jeremy

file: mpiVINAv2.c
Line 19: #define MAX_LIGAND_NAME_LENGTH 25

Change this to a larger number, and test it out.