Re: [votca] Thermodynamic Force

On Mon, May 28, 2018 at 06:32 Marco Oestereich wrote: > Am Donnerstag, 24. Mai 2018 19:27:06 UTC+2 schrieb Christoph Junghans: > >> On Thu, May 24, 2018 at 11:24 AM, Marco Oestereich >> wrote: >> > Hi there, >> > >> > is there a possibility to calculate the Thermodynamic Force in the >> newest

Re: [votca] Thermodynamic Force

Am Donnerstag, 24. Mai 2018 19:27:06 UTC+2 schrieb Christoph Junghans: > > On Thu, May 24, 2018 at 11:24 AM, Marco Oestereich > wrote: > > Hi there, > > > > is there a possibility to calculate the Thermodynamic Force in the > newest > > version? Until verion 1.3. it was

Re: [votca] Thermodynamic Force

On Thu, May 24, 2018 at 11:24 AM, Marco Oestereich wrote: > Hi there, > > is there a possibility to calculate the Thermodynamic Force in the newest > version? Until verion 1.3. it was possible but only with Gromacs. I would > like to calculate the force with espressopp. Nope,

[votca] Thermodynamic Force

Hi there, is there a possibility to calculate the Thermodynamic Force in the newest version? Until verion 1.3. it was possible but only with Gromacs. I would like to calculate the force with espressopp. Best regards Marco -- You received this message because you are subscribed to the Google

Re: [votca] thermodynamic force functionality removed from VOTCA?

2016-07-26 4:36 GMT-06:00 'Aoife Fogarty' via votca : > Okay, makes sense. I'd forgotten about Gromacs support for AdResS being > dropped. > > It's a pity to lose those files from VOTCA but I can't think of any other > solution that doesn't involve me connecting VOTCA TF

Re: [votca] thermodynamic force functionality removed from VOTCA?

Hi Aoife, I dropped the tf iteration feature, because AdResS got dropped from gromacs (see https://github.com/votca/csg/issues/172) and hence there is no MD backend supporting the iteration anymore. You can still use it with Votca 1.3 (current stable) though, it is just not in master anymore.

Re: [votca] Thermodynamic Force

Hi Anu, I just have a few things to add: - after the first iteration, check the density profile after spline smoothing in .smooth.dens (compare to the raw density file in .dist.new). If there are oscillations, you have to tune the spline parameters. - I am not sure postupd scale applies,

Re: [votca] Thermodynamic Force

Dear Christoph and Sebastian, Thank you for your suggestions! I will try them out and let you know how it goes. Anu On Fri, Nov 2, 2012 at 6:07 AM, frit...@mpip-mainz.mpg.de wrote: Hi Anu, I just have a few things to add: - after the first iteration, check the density profile after

Re: [votca] Thermodynamic Force

2012/11/2 frit...@mpip-mainz.mpg.de: Hi Anu, I just have a few things to add: - after the first iteration, check the density profile after spline smoothing in .smooth.dens (compare to the raw density file in .dist.new). If there are oscillations, you have to tune the spline parameters. -

Re: [votca] Thermodynamic Force

Hi, 2012/10/31 Anu Nagarajan anu.naga...@gmail.com: Hi, I am trying to run the thermodynamic force using csg_inverse. I have the settings.xml file with appropriate options for my system. But, when I try to run TF, I get about 2-3 iterations after which the temperature gets really high and

[votca] Thermodynamic Force

Hi, I am trying to run the thermodynamic force using csg_inverse. I have the settings.xml file with appropriate options for my system. But, when I try to run TF, I get about 2-3 iterations after which the temperature gets really high and the system becomes unstable. I have the latest version