Re: [gmx-users] charge atoms

Hi, When the question is "what's the dynamics of a GlcN chain?", it is quite important to have a proper set of parameters. If the question is "what would a protein do when something resembling a GlcN chain is inserted (e.g. Lysozyme)?" then you may get away using a set of parameters derived from a

Re: [gmx-users] charge atoms

[EMAIL PROTECTED] wrote: Hi All I am trying to analyze the dynamics of polymer of GlcN residues using ffG53a6 force field. I made a new building block in .rtp file, but I haven´t the charge of some atoms. Which is the best procedure to obtein new charges? For some general information, refer h

[gmx-users] charge atoms

Hi All I am trying to analyze the dynamics of polymer of GlcN residues using ffG53a6 force field. I made a new building block in .rtp file, but I haven´t the charge of some atoms. Which is the best procedure to obtein new charges? Someone has experience about this? Any help would be appreciated Ca