Re: [gmx-users] charge group assignment with AMBER parameters

Jacob Spooner wrote: "Justin A. Lemkul" 3/18/2010 9:35 AM >>> Jacob Spooner wrote: I am attempting a simulation of a drug molecule using the ffamber/gaff within gromacs. When it comes to assigning charge groups the manual says that one should group together nearby atoms and the groups

Re: [gmx-users] charge group assignment with AMBER parameters

>>> "Justin A. Lemkul" 3/18/2010 9:35 AM >>> Jacob Spooner wrote: > I am attempting a simulation of a drug molecule using the ffamber/gaff within > gromacs. When it comes to assigning charge groups the manual says that one > should group together nearby atoms and the groups should have a net

Re: [gmx-users] charge group assignment with AMBER parameters

Jacob Spooner wrote: I am attempting a simulation of a drug molecule using the ffamber/gaff within gromacs. When it comes to assigning charge groups the manual says that one should group together nearby atoms and the groups should have a net integer charge. Since AMBER charge parameters are

[gmx-users] charge group assignment with AMBER parameters

I am attempting a simulation of a drug molecule using the ffamber/gaff within gromacs. When it comes to assigning charge groups the manual says that one should group together nearby atoms and the groups should have a net integer charge. Since AMBER charge parameters are obtained from QM calcu