In order to calculate the MMPBSA, I am following the tutorial by rashmikumari (https://rashmikumari.github.io/g_mmpbsa/single_protein_ligand_binding_energy.html), but unfortunately, I am getting error as follows. Kindly help me out.
Fatal error:
Not enough memory. Failed to calloc -1112437985 elements of size 8 for cmap_grid->cmapdata
(called from file /home/rajendra/software/gromacs_source/gromacs-5.1.2/src/gromacs/fileio/tpxio.c, line 2782)
Hi,
what is the size of the grid? I'm thinking that your system must be big enough to produce such error. Try to change some parameters as PBsolver, gridspace or maximum memory allowed (inside the mmpbsa.mdp) file.
Hi, Ricardo J Ferreira Mr Ricardo, there was some problem with my tpr file. I have generated the files again with a different forcefield and the error got fixed. Thanks
To avoid these errors in the future consider using more powerful computing system as well as proper your file
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