Step 824, time 1.648 (ps) LINCS WARNING
relative constraint deviation after LINCS:
rms 0.041039, max 2.241032 (between atoms 585 and 587)
bonds that rotated more than 30 degrees:
atom 1 atom 2 angle previous, current, constraint length
582583 39.80.2015 0.1702 0.1530
te:
> 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.
&
Dear user,
I have generated my final protein.pdb file by using trjconv command from
.xtc file. The size of my pdb file is 0.98 GB, so whenever I am opening it
for docking purpose my computer is freezing. Now how can I reduce my pdb
file size from GB to MB for using it properly. please help me
;
> > Le 14 mai 2016 à 07:04:15, Upasana Ray <upasanaray...@gmail.com> a
> écrit :
> >
> > Dear user,
> >
> > I have generated my final protein.pdb file by using trjconv command from
> > .xtc file. The size of my pdb file is 0.98 GB, so whenever I am
Dear User,
Can any one help me, what box type to choose for a protein so that it donot
comes out of the box
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Dear user
During energy minimization of my modelled and loop optimized protein
I am getting two warning as following..I am working in ffg53a5 force filled
with spc216 water model in version 5.0.7
WARNING: WARNING: Residue 1 named MET of a molecule in the input file was
mapped
to an entry in the
pdb2gmx -f receptor.pdb -o recep.gro -p recep.top -i recep.itp
GROMACS:gmx pdb2gmx, VERSION 5.0.7
GROMACS is written by:
Emile Apol Rossen Apostolov Herman J.C. Berendsen Par Bjelkmar
Aldert van Buuren Rudi van DrunenAnton Feenstra Sebastian Fritsch
Gerrit Groenhof
