subject:"\[gmx\-users\] Partial atomic charge"

Re: [gmx-users] Partial atomic charge

2011-12-01 Thread Justin A. Lemkul

parto haghighi wrote: Dear GMX users, I could make topology file of a ligand molecule by PRODRG but it has wrong charge on each atom and as mentioned in Gromacs tutorial (protein-ligand complex) I have used quantum mechanic calculation (like spartan) to correct its charge: .itp file from

[gmx-users] Partial atomic charge

2011-11-30 Thread parto haghighi

Dear GMX users, I could make topology file of a ligand molecule by PRODRG but it has wrong charge on each atom and as mentioned in Gromacs tutorial (protein-ligand complex) I have used quantum mechanic calculation (like spartan) to correct its charge: .itp file from PRODRG: [ atoms ] ; nr