Re: [gmx-users] develop parameters for small molecules

On 2012-01-31 11:28, Qinghua Liao wrote: Dear GMX users, We want to develop the ff parameters for some small molecules in consistent with gromos 53a6, and I know that PRODRG can do it, but it is not accurate enough. So we want to do some QM calculations to validate it. However, how can I derive

[gmx-users] develop parameters for small molecules

Dear GMX users, We want to develop the ff parameters for some small molecules in consistent with gromos 53a6, and I know that PRODRG can do it, but it is not accurate enough. So we want to do some QM calculations to validate it. However, how can I derive these parameters for bonds and dihedrals fr