Re: [gmx-users] Regarding structure conformation

On 4/3/17 2:23 AM, Vytautas Rakeviius wrote: MD can not simulate chemical reactions. What you can do prepare different forms with acpype and compare all in some way. External tools aren't even necessary. One just needs to select the proper termini with pdb2gmx. -Justin On

Re: [gmx-users] Regarding structure conformation

MD can not simulate chemical reactions. What you can do prepare different forms with acpype and compare all in some way. On Monday, April 3, 2017 6:51 AM, Dilip H N wrote: Hello, I have a non zwitterionic glycine molecule, and have solvated it with water,