Re: [gmx-users] Re: charge groups

On 11/6/12 6:56 AM, akn wrote: Dear Justin, Thank you for the answer. I'm using OPLS force field but I calculated the partial charges of the atoms from the HF geometry optimization. Do you have any idea if I should arrange the charge groups in this case or not? My intuition says that a gr

[gmx-users] Re: charge groups

Dear Justin, Thank you for the answer. I'm using OPLS force field but I calculated the partial charges of the atoms from the HF geometry optimization. Do you have any idea if I should arrange the charge groups in this case or not? Regards, Akn. -- View this message in context: http://

[gmx-users] Re: Charge groups

with this size of charge group,what table extention is enough? Thanks in advance On Sun, Feb 6, 2011 at 10:37 AM, mohsen ramezanpour < ramezanpour.moh...@gmail.com> wrote: > Dear All > > I read charge groups section in the gromacs manual. > I have a question.please let me know it's answer. > > Is