On 12/19/13 7:33 PM, Robert Darkins wrote:
On 19/12/13 23:31, Justin Lemkul wrote:
On 12/19/13 6:14 PM, rdwducl wrote:
Thanks for the reply Justin but I'm confused. Why must the atoms be bonded?
Ultimately I plan to model micellisation whereby surfactants, which only
interact with each ot
On 19/12/13 23:31, Justin Lemkul wrote:
On 12/19/13 6:14 PM, rdwducl wrote:
Thanks for the reply Justin but I'm confused. Why must the atoms be
bonded?
Ultimately I plan to model micellisation whereby surfactants, which only
interact with each other via non-bonded terms, are driven to
aggr
On 12/19/13 6:14 PM, rdwducl wrote:
Thanks for the reply Justin but I'm confused. Why must the atoms be bonded?
Ultimately I plan to model micellisation whereby surfactants, which only
interact with each other via non-bonded terms, are driven to aggregate by
this nonpolar term...
I'm making
Thanks for the reply Justin but I'm confused. Why must the atoms be bonded?
Ultimately I plan to model micellisation whereby surfactants, which only
interact with each other via non-bonded terms, are driven to aggregate by
this nonpolar term...
--
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On 12/19/13 5:47 PM, rdwducl wrote:
Hello,
I am using GBSA/OBC implicit solvation with an ACE-type approximation for
the nonpolar term. Having looked at the GROMACS code, it would appear to be
using the following form for the nonpolar free energy:
sum_i 4*pi*tension*(R_i + R_s)^2 * (R_i/b_i)^
Hello,
I am using GBSA/OBC implicit solvation with an ACE-type approximation for
the nonpolar term. Having looked at the GROMACS code, it would appear to be
using the following form for the nonpolar free energy:
sum_i 4*pi*tension*(R_i + R_s)^2 * (R_i/b_i)^6
where R_i and R_s are constants (vdw
