n.cpp, line: 383
>
>
Hi,
The real problem is here. Your command line arguments will not work. This
is by design, not a bug. Do what the error suggests.
Cheers
Terry
> Fatal error:
> The number of ranks (4) is not a multiple of the number of simul
Hi,
The mailing list doesn't allow attachment. Try another method to share your
file.
Gromacs is complaining the file "forcefield.itp", not "lig.itp". So my
guess is you have a corrupted file.
Terry
On Wed, Apr 20, 2016 at 2:42 PM, Uma Devi wrote:
> i am running
Hi,
If you mean you can not see the group with command `gmx make_ndx -f
xxx.gro`, that's because you have not created one for it. Consult the
manual for how to use make_ndx.
Terry
On Wed, Apr 20, 2016 at 8:09 AM, bharat gupta
wrote:
> Dear Gmx users,
>
> I am performing a
Hi,
Try options '-pbc mol -center' with the gmx trjconv tool.
Terry
On Thu, Oct 1, 2015 at 4:48 AM, 凌未风 wrote:
> Hi All:
>
> I am doing a simulation in which a protein is inserted into a bilayer. In
> my simulations, the protein moved on the x-y plane of the bila
Hi,
You need to rerun grompp with revised .mdp file to generate a new .tpr file
for you new, longer runs. mdrun doesn't interact with .mdp file directly.
Regards
Terry
On Fri, Jul 3, 2015 at 9:57 AM, Sivanandam M
wrote:
> Dear Gromacs users,
>
Hi Erik,
Thanks. I'll try work them out.
Regards
Terry
On Wed, Jul 1, 2015 at 7:29 PM, Erik Marklund
wrote:
> Hi Terry,
>
> Correct. The forcefields provided with gromacs do not have a complete set
> of parameters for making vsites for nucleotides. You can work them out fr
lemented or did I miss something? Any input would be
appreciated.
Regards
Terry
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your plot
software is the way to go.
Cheers
Terry
On Sat, Jun 20, 2015 at 11:43 AM, Debajyoti Dutta <
debajyoti_dutt...@rediffmail.com> wrote:
> Hi all,
>
> I have been running a dimer in simulation in GROMACS opls/aa, after that I
> am getting a joining line in the rms fl
Hi, Jeniffer,
I've never simulated polyacetylene. But the common approach starts with
literature research. See what force field others used.
Terry
On Fri, Sep 12, 2014 at 9:11 AM, wrote:
> Hello,
>
> My name is Jeniffer and i'm having some trouble to find the correct forc
