It depends on interaction of proteins i.e A interacts with B
A both interact with C
Only A or only B interacts with C
In 2nd option you can make one group (A) and 2nd group as C
On Sun, Sep 15, 2019, 12:28 AM Nashit Jalal 17250017 <
nashit.ja...@iitgn.ac.in> wrote:
> I think so that the question
Dear All,
Due to a software that is only compatible to Version 3.3.1, I have to use that
to prepare the simulation box. I was told "command not found?? when using the
insert-molecules.
So what should I do to put multiple molecules in a box?
Thank you!
Cheng
--
Gromacs Users mailing list
I think so that the question is to confirm whether finding potential energy
making (AB) and C as 2 groups similar to the potential energy obtained by
adding energies obtained by making A -C and B -C as groups
-Nashit
On Sun, Sep 15, 2019 at 12:10 AM Najamuddin Memon <
No you should take two groups at a time
Like A VS B then A vs C and so on before doing energy analysis you should
make index file that you have to call in command line with -n index.ndx
Regards
Najam
On Fri, Sep 13, 2019, 3:21 PM Nirali Desai
wrote:
> Dear all
> I have a system with 3 protein
Hi David,
As I said in my previous email, when I am using
echo 18 0 | gmx_mpi energy -f traj.edr -o temperature
getting the following error:
Program: gmx energy, version 2019.2
Source file: src/gromacs/gmxana/gmx_energy.cpp (line 296)
Fatal error:
No energy terms selected
However, if I
Den 2019-09-14 kl. 08:36, skrev Rajib Biswas:
I did some more experimentation about this and found that this error is
coming only with the mpi enabled version.
please give the exact command line
Rajib
On Fri, Sep 13, 2019 at 10:58 PM Rajib Biswas wrote:
Hi Mark,
Thanks!
Interactively I
I did some more experimentation about this and found that this error is
coming only with the mpi enabled version.
Rajib
On Fri, Sep 13, 2019 at 10:58 PM Rajib Biswas wrote:
> Hi Mark,
>
> Thanks!
>
> Interactively I could do it without any error. However, this error only
> arises whenever I
It is great!
But, I think more effective is to enable CUDA (GPU) support.
https://www.dropbox.com/s/jtk5p7bz0ppgcbf/windows_gromacs2019.3%2Bfftw%2BintelC%2B%2B%2Bcuda10.rar?dl=0
here is a CUDA version of GROMACS 2019.3 by using VS 2017 and Intel C++,
which is support AVX2_256 and more effective
