Re: [gmx-users] meaning of the parameters in gbsa.itp

On 10/24/13 12:11 PM, Coco Mo wrote: Thanks Justin for the quick hint! So, only the last two columns are needed. Sorry for the stupid question, where can I obtain reliable values for the atomic van der waals radii? Is it I have to calculate from the original force field parameters, in my case,

Re: [gmx-users] meaning of the parameters in gbsa.itp

On 10/24/13 12:02 PM, Corina Mo wrote: Dear Gromacs users, I am interested to do implicit solvent MD but I find that some atoms (atomtype opls_961-965) in my system does not have parameters in the file gbsa.itp. Does anyone know the meaning of these columns in the file and the proper way to d

[gmx-users] meaning of the parameters in gbsa.itp

Dear Gromacs users, I am interested to do implicit solvent MD but I find that some atoms (atomtype opls_961-965) in my system does not have parameters in the file gbsa.itp. Does anyone know the meaning of these columns in the file and the proper way to derive these values? ; atypesarst

Re: [gmx-users] meaning of the parameters in gbsa.itp

Thanks Justin for the quick hint! So, only the last two columns are needed. Sorry for the stupid question, where can I obtain reliable values for the atomic van der waals radii? Is it I have to calculate from the original force field parameters, in my case, the opls? Corina On Fri, Oct 25, 2013