Dear gxmers,
q4md-forcefieldtools.org is very important for my current project,
but has been down for 2 weeks. Does any one has idea when will
this website be back?
Thank you so much~
yours
bob
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Dear gxmers,
q4md-forcefieldtools.org is very important for my current project,
but has been down for 2 weeks. Does any one has idea when will
this website be back?
Thank you so much~
yours
bob
--
Gromacs Users mailing list
* Please search the archive at
http://www.gromacs.org/Support/Mailing_Li
Dear gmxers,
I am simulating a molecule or about 100 atoms.
I doNOT want gromacs calculate ALL intra-molecular electrostatics in this
molecule. How to do that?
Thank you so~ much.
yours
bob
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Gromacs Users mailing list
* Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/
in other words, I want to just assume ALL intra-molecular electrostatics
(charge-charge interaction) in this
molecule are 0, instead of calculate them in the simulation.
2015-10-21 8:43 GMT+08:00 li he :
> Dear gmxers,
> I am simulating a molecule or about 100 atoms.
> I doNOT wan
the topology.
> Whether the result tells you something physically meaningful is up to you.
>
> Just my two cents
>
> Victor
>
> 2015-10-20 19:46 GMT-05:00 li he :
>
> > in other words, I want to just assume ALL intra-molecular electrostatics
> > (charge-charge
Dear gmxers,
I want to fix a molecule's, e.g. octanol's, initial configuration in
Gromacs MD simulation.
I find some hints at
https://www.mail-archive.com/gmx-users@gromacs.org/msg21569.html
It reads that, I can apply distance restraint or use RMSD umbrella sampling
with PLUMED.
I wonder if there i
:56 GMT+08:00 li he :
> Dear gmxers,
> I want to fix a molecule's, e.g. octanol's, initial configuration in
> Gromacs MD simulation.
> I find some hints at
> https://www.mail-archive.com/gmx-users@gromacs.org/msg21569.html
> It reads that, I can apply distance restrain
Dear gmxers,
I am not sure if I'd better post my question here, but the martini forum
http://www.cgmartini.nl/index.php/forum does not allow me register and
post my
question there.
I am trying to simulate some KCl solution, but only find martini CG Na+
parameters
at http://cgmartini.nl/images/para
I think you could try following things to see if you could get 'better'
results
1. use time step of 0.2 or even 0.1 fs
2. try different tau-t and tau-p, e.g. use larger tau-t
3. try different p-coupling methods
2016-08-17 23:28 GMT+08:00 Diez Fernandez, Amanda <
amanda.die...@imperial.ac.uk>:
> D
Dear gmxers,
I am not sure if I'd better post my question here, but the martini forum
http://www.cgmartini.nl/index.php/forum does not allow me register and
post my
question there.
I am trying to simulate some KCl solution, but only find martini CG Na+
parameters
at http://cgmartini.nl/images/para
4. you could even try NVT ensemble
2016-08-18 2:25 GMT+08:00 li he :
> I think you could try following things to see if you could get 'better'
> results
> 1. use time step of 0.2 or even 0.1 fs
> 2. try different tau-t and tau-p, e.g. use larger tau-t
> 3. try dif
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