Hi there,
I'm doing simulation with gromacs, in NVT equilibration step when I
insert this command,
gmx grompp -f nvt_0.mdp -c min.gro -p topol.top -o nvt.tpr
I get this error:
Fatal error:
There is no domain decomposition for 48 ranks that is compatible with
the
given box and a minimum
On 3/4/19 1:23 AM, Hemalatha Jayabal wrote:
Dear all,
I am working on studying the effect of a molecule on a protein. I am using
CHARMM force-field in GROMACS for a protein (From literature studies and
validation of protein properties, this force field was chosen) and I intend
to study the
On 3/4/19 8:59 AM, Smith, Micholas D. wrote:
Hi Swapnil Bhujbal,
The parameters exist; however, the residue rtp file may not have entries for
the phosphorylated residues. If you want to use pdb2gmx to you will need to add
these residues into the rtp file associated with the force-field.
Hi Swapnil Bhujbal,
The parameters exist; however, the residue rtp file may not have entries for
the phosphorylated residues. If you want to use pdb2gmx to you will need to add
these residues into the rtp file associated with the force-field.
Hope that helps.
If you need to quickly perform
gmx energy -b -e -odh should extract the xvg file you want from the energy file.
Berk
From: gromacs.org_gmx-users-boun...@maillist.sys.kth.se
on behalf of Qasim Pars
Sent: Friday, March 1, 2019 8:38 PM
To: gmx-us...@gromacs.org
Subject: [gmx-users] edit
