Dear Gromacs users,
I am trying to simulate membrane potential using computational
electrophysiology protocol.
I modeled protein-membrane system with charmm-gui, equilibrate it and run
MD simulation. After some steps, I get this error.
Dear Gromacs users!
Normally to save a filtered trajectory (as NMR-like ensemble) along
selected PCs i use
gmx anaeig -v eigenvect.trr -s reference -f $dcd -first 1 -last 2
-filt snapshots_alongPC1_PC2pdb
Would it be possible to save a fewer number of snapshots in the -filt
trajectory but with
@Peter: Please don't take it the wrong way, it was just my lame attempt at
a tongue in cheek reply to your comment.
Now, to actually contribute with something of relevance to the topic at
hand, I agree with what most users/developers have mentioned before, i.e. a
ligand binding study using mixed
Hi Mac Kevin E. Braza,
Would it be possible to use a GPU? If can manage with single precision
and need less than 8Gb of memory, a gaming GPU might give some
performance improvement.
Regards,
Benson
On 4/2/19 11:46 AM, Peter Kroon wrote:
@Joao: I didn't mean to imply in any way that
@Joao: I didn't mean to imply in any way that everyone has (or should
have) a couple hundred nodes at their beck and call. Although it would
be nice. I underestimated the size of the GPCR complex, as well as how
slow atomistic simulations are :)
Now that I've tried to pull my foot out of my mouth
On Tue 2 Apr, 2019, 11:34 AM p t, wrote:
> Hello All,
> this is not a working problem in gromacs, but rather a starting problem i
> am facing.
> I have to study GPCR oligomerization and will do the simulation in a lipid
> bilayer environment, and later also find kinetic rates through simulation.
Hello All,
this is not a working problem in gromacs, but rather a starting problem i
am facing.
I have to study GPCR oligomerization and will do the simulation in a lipid
bilayer environment, and later also find kinetic rates through simulation.
I read a lot of papers, some suggest Replica
