Dear Tom,
Thanks for the poem, the fantastic job on membrane proteins!
Merry Christmas and happy New Year
Best,
Stéphane
Le 25/12/2016 à 21:53, Tom Newport a écrit :
*With apologies to Clement Clarke Moore*
1. Twas the night before Christmas, when all through the PDB,
Not a protein was st
Hello Gromacs user,
I have a free energy simulation converged results harvested by alchemcial
analysis in 15 lambada windows, now, I would like to increase the number of
lambada windows to 20. Would you please let me know how I can continue my
old simulation with 15 windows to 20 windows?
Regard
On Wed, 28 Dec 2016 16:40:49 +0100
Alex wrote:
> Hello Gromacs user,
>
> I have a free energy simulation converged results harvested by
> alchemcial analysis in 15 lambada windows, now, I would like to
> increase the number of lambada windows to 20. Would you please let me
> know how I can cont
Thank for your response.
You mean for the TI analysis, now problem if one .xvg file (e.g.
case.3.xvg) has just 15 columns while another .xvg file (e.g. case.18.xvg)
has 20 columns? and still the "alchemical analysis package" could be used
to calculate the free energy change via TI method?
Thanks
On Wed, 28 Dec 2016 17:24:08 +0100
Alex wrote:
> Thank for your response.
>
> You mean for the TI analysis, now problem if one .xvg file (e.g.
> case.3.xvg) has just 15 columns while another .xvg file (e.g.
> case.18.xvg) has 20 columns? and still the "alchemical analysis
> package" could be use
Hi
If some can send me the modified ffnonbonded.itp and lipid.itp used for
gromacs membrane tutorial. Some how I deleted more then whats necessary and
would like to compare what needs to keep and what needs modification.
best
J. Vitali
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Dear Gromacs,
I use "gmx grompp -f md.mdp -c npt.gro -t npt.cpt -p topol.top -o md_0_1.tpr"
to generate the tpr file on my own PC. Then I submitted it to our university
computer cluster, in which an older version is installed, and I got the Fatal
error:
Reading tpx file (md_0_1.tpr) version 1
Newer. Always newer!
On Wed, Dec 28, 2016 at 2:11 PM, Zhang, Cheng wrote:
> Dear Gromacs,
>
> I use "gmx grompp -f md.mdp -c npt.gro -t npt.cpt -p topol.top -o
> md_0_1.tpr" to generate the tpr file on my own PC. Then I submitted it to
> our university computer cluster, in which an older version
Hi every one. am new with Gromacs, for going to 4 months now.
i have been working through the online tutorials to get some of the
commands of Gramacs.
i see different conferences and seminars being organized in different parts
europe.
am from Nigeria and stay here in nigeria,
butno conference/semin
