From: Marlon Sidore (marlon.sidore_at_gmail.com)
Date: Thu Jan 05 2017 - 08:11:06 CST
Hello,
Does changing the line, in Molecule.C (as I have seen in the mailing list):
} else if (atoms[atom_number-1].mass <=3.5) {
to
} else if (atoms[atom_number-1].mass <=3.5 || strcmp(atom_type,"D")==0 ) {
also change anything else but the constraints ?
Does this line mean that, for every atom named "D", the bonds between "D"
and what is bonded to it will be constrained (to the value of the bond
length) ? And is there any other unintended consequences from considering
"D" as a hydrogen ?
Thanks in advance,
Marlon Sidore
PhD Student
Laboratoire d'Ingénierie des Systèmes Macromoléculaire (LISM)
CNRS - UMR7255
31, Chemin Joseph Aiguier
13402 cedex 20 Marseille
France
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