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/* Memory allocation for atom energy */if (AtomEnergy!=NULL) {
snew(atEnergy1, 1);
snew(atEnergy2, 1);
at_count=1;
}
...
if ((AtomEnergy!=NULL) && (at_count-1!=isize) ) {
gmx_fatal(FARGS,"Number of atoms in selected index (%d) does not match with number of atoms (%d) in APBS output. \n", isize, at_count);
}
The text was updated successfully, but these errors were encountered:
I am getting this error below using (sounds like I need to be a mind reader to understand this one π΅βπ« ):
Very confused by this code in https://github.com/RashmiKumari/g_mmpbsa/blob/master/src/GMX50/extrn_apbs.c
Won't the
at_count
always be1
? How is this code supposed to work???? I used this input for testing https://github.com/RashmiKumari/g_mmpbsa/blob/master/test/polar_orig/mmpbsa.mdp. Beyond frustrated now...The text was updated successfully, but these errors were encountered: