Try 5-20fs.
On Wed, Sep 2, 2015 at 12:06 AM, Aishwary Shivgan
wrote:
> Currently I saving the energies after every 50 fs. Should I decrease more?
> On Sep 2, 2015 3:23 AM, "Vitaly V. Chaban" wrote:
>
>> Sure, viscosity is overestimated, since you do not save pressure
>> components freque
Currently I saving the energies after every 50 fs. Should I decrease more?
On Sep 2, 2015 3:23 AM, "Vitaly V. Chaban" wrote:
> Sure, viscosity is overestimated, since you do not save pressure
> components frequently enough to account for fast autocorrelations.
>
>
>
>
>
> On Tue, Sep 1, 2015 at 3
Sure, viscosity is overestimated, since you do not save pressure
components frequently enough to account for fast autocorrelations.
On Tue, Sep 1, 2015 at 3:29 PM, Aishwary Shivgan
wrote:
> Thanks,
> Do I need any special mdp options running the simulation?
> I tried
> g_energy -vis
> g_ana
Thanks,
Do I need any special mdp options running the simulation?
I tried
g_energy -vis
g_analyze -f visco.xvg
it's giving me viscosities 10 times higher than actual.
On Sun, Aug 30, 2015 at 2:11 AM, Vitaly V. Chaban
wrote:
> g_energy -vis
> g_analyze -f visco.xvg
>
>
> The method is handy onl
On 29/08/15 11:15, Aishwary Shivgan wrote:
Thank you David,
It's not there in g_energy. I am currently calculating polymer
viscosity using transverse current autocorrelation function g_tcaf. I just
want to compare between the tcaf and green Kubo which is widely used for
polymer visc
Thank you David,
It's not there in g_energy. I am currently calculating polymer
viscosity using transverse current autocorrelation function g_tcaf. I just
want to compare between the tcaf and green Kubo which is widely used for
polymer viscosity calculation.
On Sat, Aug 29, 2015 at 2:
On 29/08/15 10:19, Aishwary Shivgan wrote:
Hi gromacs users,
Is there way to calculate viscosity from gromacs runs using green
kubo formalism?
Check g_energy. How accurate these are is hard to tell, but see e.g.
Hess, J Chem Phys 116 (2002) 209-217.
I am working on implementing more
Hi gromacs users,
Is there way to calculate viscosity from gromacs runs using green
kubo formalism?
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