On 2011-01-05 21.44, Elton Carvalho wrote:
On Tue, Jan 4, 2011 at 7:38 PM, Mark Abraham wrote:
On 5/01/2011 5:53 AM, Elton Carvalho wrote:
[...] Does the larger timestep allowed by eliminating
high-frequency O-H vibrations outweigh the time needed by SETTLE?
Most definitely. Typical GROMACS
On Tue, Jan 4, 2011 at 7:38 PM, Mark Abraham wrote:
> On 5/01/2011 5:53 AM, Elton Carvalho wrote:
>> [...] Does the larger timestep allowed by eliminating
>> high-frequency O-H vibrations outweigh the time needed by SETTLE?
>
> Most definitely. Typical GROMACS simulations report up to a few percen
On 5/01/2011 5:53 AM, Elton Carvalho wrote:
Hello, fellow GROMACS users!
I noticed many users applying constraints to their simulations, be it
SETTLE to water molecules or LINCS to some other species. This brings
about an efficiency concern once that after each Verlet step some
systems of couple
Hello, fellow GROMACS users!
I noticed many users applying constraints to their simulations, be it
SETTLE to water molecules or LINCS to some other species. This brings
about an efficiency concern once that after each Verlet step some
systems of coupled equations must be solved in order to apply t
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