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From: | Peter Košovan |
Subject: | Re: [ESPResSo-users] suitable thermostat with coarse-grained water |
Date: | Tue, 26 May 2015 12:00:41 +0200 |
Narges NikoofardThanks again,Dear Dr. Kosovan,Many thanks for your prompt help. I am interested in static properties, so it will not cause problems. I also deduce that the value of gamma does not have effect on the static properties.On Tue, May 26, 2015 at 11:51 AM, Peter Košovan <address@hidden> wrote:Hi Narges,the first thing you need to specify, is wheter you are interested in thermodynamics (static properties), or dynamics (time-dependent properties). In the former case, you need not worry about dynamics and can happily use the Langevin thermostat. In the latter case, Langevin will perturb the hydrodynamic interactions.Best regards,peter--2015-05-26 8:01 GMT+02:00 Narges Nikoofard <address@hidden>:Narges NikoofardMany regards,Thanks in advance for any help.Dear all,I am simulating self-assembly of a system of amphiphilic polymers. The water is considered explicitly with coarse-grained beads. What is the suitable thermostat for this system?
With implicit water, I used langevin thermostat with gamma=1. However, in the presence of water, the polymer beads are slowed down both with the friction from thermostat and the coarse-grained water molecules. So, is it correct to still use the same thermostat, but with a very small value for gamma?www.natur.cuni.cz/chemistry/fyzchem/Přírodovědecká fakulta Univerzity Karlovy v PrazeKatedra fyzikální a makromolekulární chemieFaculty of Science, Charles University in Prague, Czech RepublicDr. Peter Košovan
Department of Physical and Macromolecular Chemistry
Tel. +420221951290Fax +420224919752
Pokud je tento e-mail součástí obchodního jednání, Přírodovědecká fakulta Univerzity Karlovy v Praze:a) si vyhrazuje právo jednání kdykoliv ukončit a to i bez uvedení důvodu,b) stanovuje, že smlouva musí mít písemnou formu,c) vylučuje přijetí nabídky s dodatkem či odchylkou,d) stanovuje, že smlouva je uzavřena teprve výslovným dosažením shody na všech náležitostech smlouvy.
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