[gmx-users] question: atoms with charges in zwetter ions
mdsimulation at hotmail.com
Fri Nov 4 19:06:21 CET 2005
I'm trying to get a pdb file for Glycine in solution. Glycine form a
zwetter-ion in water, it has a positive charge on the Nitrogen atom and a
negative charge on the single bond oxygen atom.
I've generated a .pdb file with these specifications (I assigned the charges
on columns 79 and 80 according to the pdb format). However I tried to use
this file with pdb2gmx to get a .pdb file again and I got a file without
charges at the atoms.
How can I let gromacs recognise the charges on the atoms in such a molecule?
Is your PC infected? Get a FREE online computer virus scan from McAfee®
More information about the gromacs.org_gmx-users