Sure - you can do it 2 ways with normal Gromacs. Either run the simulations
in separate terminals, or use ampersands to run them in the background of 1
terminal.
I'll give a concrete example for your threadripper, using 32 of your cores,
so that you could run some other computation on the other
Hi,
It's rather like the example at
http://manual.gromacs.org/current/user-guide/mdrun-performance.html#examples-for-mdrun-on-one-node
where
instead of
gmx mdrun -nt 6 -pin on -pinoffset 0 -pinstride 1
gmx mdrun -nt 6 -pin on -pinoffset 6 -pinstride 1
to run on a machine with 12 hardware
Hi Kevin,
Thanks for your very useful post. Could you give a few command line examples
on how to start multiple runs at different times (e.g., allocate a subset of
CPU/GPU to one run, and start another run later using another unsubset of
yet-unallocated CPU/GPU). Also, could you elaborate on
Hi,
On Wed, 24 Jul 2019 at 21:33, Kenneth Huang wrote:
> Hi Mark,
>
>
> Thanks for the reply- I guessed a number of things had changed in the last
> decade, but wasn't sure if it was even salvageable as a comparison point
> anymore.
>
>
> Out of curiosity, could you elaborate on what sort of
Dear User,
I am trying simulated tampering with Gromacs 2018.1
mdp setting with
nstexpanded = 100
simulated-tempering = yes
sim-temp-low = 300
sim-temp-high = 355
simulated-tempering-scaling = linear
init_lambda_state = 0
temperature_lambdas = 0.00 0.05 0.10 0.15 0.20 0.25 0.30 0.35 0.40 0.45
Is it possible to use tip5p water model with gromos force field?
Thanks
--
Gromacs Users mailing list
* Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting!
* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
* For
Dear gromacs users,
I am writing the top file for liquid acetamide system for
OPLS FF. I am confused with the [pairs] section. Should I give the 1-4
atom numbers here or left it empty for OPLS to calculate this by itself ?
Another question is, in [ atomtypes] section what should
