editconf failed when querying

[Alan Enrique Valentin Robles]

Hi Mario,

I was reading the comments related to this problem and they have worked for me, but the problem is that I am working with a dimer and when assigning protein A with ligand A it seems that the index file becomes corrupt (from what I read in one of the problems of this topic) and I can only calculate the energy with all the dimer and ligand A, I wanted to do the same with ligand B but it doesn't work in either of the 2 ways, is there any solution you can recommend or what I'm doing wrong?

Here are the files I'm using

[marioe911116]

Create a new index with the new str_noLP.pdb file and then use that index to run the calculations:

gmx make_ndx -f str_noLP.pdb -o index_mod.ndx

>q

gmx_MMPBSA -O -i mmpbsa2.in -cs str_noLP.pdb -ci index_mod.ndx -cg 1 13 -ct com_traj.xtc -cp topol.top -o FINAL_RESULTS_MMPBSA.dat -eo FINAL_RESULTS_MMPBSA.csv