[gmx-users] meaning of the parameters in gbsa.itp
cocomosan at gmail.com
Thu Oct 24 18:11:05 CEST 2013
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?
On Fri, Oct 25, 2013 at 12:04 AM, Justin Lemkul <jalemkul at vt.edu> wrote:
> 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
>> Does anyone know the meaning of these columns in the file and the proper
>> to derive these values?
>> ; atype sar st pi gbr hct
> Manual section 5.3.5 has a complete explanation and relevant literature
> Justin A. Lemkul, Ph.D.
> Postdoctoral Fellow
> Department of Pharmaceutical Sciences
> School of Pharmacy
> Health Sciences Facility II, Room 601
> University of Maryland, Baltimore
> 20 Penn St.
> Baltimore, MD 21201
> jalemkul at outerbanks.umaryland.**edu <jalemkul at outerbanks.umaryland.edu> | (410)
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