Shi, Huilin wrote:
Hi,
Thank you for your reply.
My concern is that if rcoulomb and rvdw are set to be zero, does it
mean that
there are no coulombic and van der waals forces involved in the simulation?
I guess there are still coulombic and van der waals forces between atoms
of a single
, 2011 3:00 PM
To: Discussion list for GROMACS users
Subject: Re: [gmx-users] gas-phase protein simulation
yes all cutoffs 0 and epsilon_rf 1 and nstlist 0 as well.
Toodle pip!
On Nov 30, 2011, at 8:39 PM, "Shi, Huilin"
mailto:huil...@imail.iu.edu>> wrote:
Hi,
I would like to
Shi, Huilin wrote:
Hi,
I would like to run a gas-phase protein simulation (with charge state
of +8).
I have read this paper : Biochemistry, 2007, 47, 933-945.
In the method section of vaccum simulation, it is said
"For the remaining parameters, the same settings were used as in the
water
yes all cutoffs 0 and epsilon_rf 1 and nstlist 0 as well.
Toodle pip!
On Nov 30, 2011, at 8:39 PM, "Shi, Huilin" wrote:
> Hi,
>
> I would like to run a gas-phase protein simulation (with charge state of
> +8).
> I have read this paper : Biochemistry, 2007, 47, 933-945.
>
> In the method se
Hi,
I would like to run a gas-phase protein simulation (with charge state of +8).
I have read this paper : Biochemistry, 2007, 47, 933-945.
In the method section of vaccum simulation, it is said
"For the remaining parameters, the same settings were used as in the water
simulations,
except that
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