Den 2020-03-29 kl. 05:24, skrev Alex:
Dear all,
In a system, I have a thin_film (infinitive in x-y directions) with water
on top and bottom of it, PBC = xyz.
By the below flags I try to remove the motion of the center of mass of the
two group separately.
comm-grps = thin_film Water
comm-mode
Hello Justin,
Thank you and yes. I went to the paper and it shows the steps for
optimization.
However, I have the following problems as I tried to follow the tutorial on
CGenFF page, http://mackerell.umaryland.edu/~kenno/cgenff/download.php#tutor
(1) what are these parameters in water_constr.inp?
Dear all,
In a system, I have a thin_film (infinitive in x-y directions) with water
on top and bottom of it, PBC = xyz.
By the below flags I try to remove the motion of the center of mass of the
two group separately.
comm-grps = thin_film Water
comm-mode = Linear
nstcomm = 100
Howeve
correction: 99.3% is going into NxN
Ewald Elec. + LJ [F]
On Sun, Mar 29, 2020 at 12:55 PM Miro Astore wrote:
>
> Hi everybody. I've been experimenting with REMD for my system running
> on 48 cores with 4 gpus (I will need to scale up to 73 replicas
> because this is a complicated system with many
Hi everybody. I've been experimenting with REMD for my system running
on 48 cores with 4 gpus (I will need to scale up to 73 replicas
because this is a complicated system with many DOF I'm open to being
told this is all a silly idea).
My run configuration is
mpirun -np 4 --map-by numa gmx_mpi mdru
On Sat, Mar 28, 2020, at 9:32 PM, Kutzner, Carsten wrote:
>
>
> > Am 26.03.2020 um 17:00 schrieb Tobias Klöffel :
> >
> > Hi Carsten,
> >
> >
> > On 3/24/20 9:02 PM, Kutzner, Carsten wrote:
> >> Hi,
> >>
> >>> Am 24.03.2020 um 16:28 schrieb Tobias Klöffel :
> >>>
> >>> Dear all,
> >>> I am
> Am 26.03.2020 um 17:00 schrieb Tobias Klöffel :
>
> Hi Carsten,
>
>
> On 3/24/20 9:02 PM, Kutzner, Carsten wrote:
>> Hi,
>>
>>> Am 24.03.2020 um 16:28 schrieb Tobias Klöffel :
>>>
>>> Dear all,
>>> I am very new to Gromacs so maybe some of my problems are very easy to fix:)
>>> Currently I
Den 2020-03-28 kl. 04:01, skrev Guilherme Carneiro Queiroz da Silva:
Hi all,
I look on google for any answers for such question in this maillist, and I
found related questions but no final answer.
I wish to compute the heat flux for my system using GK relations. I found the
gromacs extension
Hi Bjorn (and others interested in virtual sites for non-protein molecules),
We have an article in press where we describe our new tool Mkvsites, which is a
great help when you want virtual sites for a new residue, ligand, etc. I will
announce the article once it is available, but I might as wel
Hi,
On Sat., 28 Mar. 2020, 04:04 Guilherme Carneiro Queiroz da Silva, <
gcarnei...@pos.iq.ufrj.br> wrote:
> Hi all,
>
> I look on google for any answers for such question in this maillist, and I
> found related questions but no final answer.
>
> I wish to compute the heat flux for my system using
10 matches
Mail list logo