0.50 0.55 0.60 0.65 0.70 0.75 0.80 0.85 0.90 0.95 1.00
But temperature of simulation is not shifting. it is always 300.
I am pulluzed, what I am doing wrong and what parameters I have to set.
Regards,
Pratiti
--
Pratiti Bhadra
Post Doctoral Research Fellow
University of Macau, Macau, China
How many frames do u save using trjconv?. Can you please post your full
trjconv command here.
On 14 May 2016 18:21, "Chalaoux, Francois-Regis" <
francois-regis.chala...@evotec.com> wrote:
> What is your protein, PDB Id ?
>
> FR.
>
> > Le 14 mai 2016 à 12:04:09, Upasana Ray a
> écrit :
> >
> > yes
Dear All,
I am having a problem with OPLS FF.
If I simulated SAMs layer with only water layer (without any peptide and
protein) using OPLS-AA + TIP3P in GPU system that simulation is simulated
properly there is no problem. But if the same system I run using MPI
(parallel gromacs) then water molec
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On Dec 29, 2013 8:51 PM, "mali" <18crow...@gmail.com> wrote:
> Hi friends
>
> Have performed simulation of fullerene and water molecules and calculated
> free energy of solvation. Now want to calculate the radial distribution
> function of fullerene COM and O of water molecules.
> Could you please
