Dear All who may concern,
I have some questions for the charge calculation in Gromacs, I used the forcefied ffG43a1 for the protein and inhibitors. Does the charge for the protein is the charge per residue? This forcefield is just for the polar H, right? For the nonpolar H, it will merge the H into the Heavy atom, right? I would like to know that does this force field also calculate the charge for the nonpolar H and then sum the charge with the heavy atom which it connects to or it doesn't calculate the charge for the nonpolar H? Does the charge of the Heavy atom is its own charge without sum together with the nonpolar H which connect to it? Moreover, I would like to know that if I would like to use quantum mechanics (qm) to calculate the charge for my inhibitor, what should be the method and the basis set to use to calculate for the charge to make it compiles with the ffG43a1 force fields?
Thank you in advance for all of your help. Hope to hear from you soon
With Best all regard
I have some questions for the charge calculation in Gromacs, I used the forcefied ffG43a1 for the protein and inhibitors. Does the charge for the protein is the charge per residue? This forcefield is just for the polar H, right? For the nonpolar H, it will merge the H into the Heavy atom, right? I would like to know that does this force field also calculate the charge for the nonpolar H and then sum the charge with the heavy atom which it connects to or it doesn't calculate the charge for the nonpolar H? Does the charge of the Heavy atom is its own charge without sum together with the nonpolar H which connect to it? Moreover, I would like to know that if I would like to use quantum mechanics (qm) to calculate the charge for my inhibitor, what should be the method and the basis set to use to calculate for the charge to make it compiles with the ffG43a1 force fields?
Thank you in advance for all of your help. Hope to hear from you soon
With Best all regard
Kanin Wichapong
_______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
