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[ESPResSo-users] Fwd: coulomb interaction before or after warm-up?


From: Peter Košovan
Subject: [ESPResSo-users] Fwd: coulomb interaction before or after warm-up?
Date: Mon, 10 Feb 2014 16:02:35 +0100


Dear Roya,

reading the whole sentence in the manual (sec.2.4 tutorial.tcl) answers your question:

Note that the electrostatic interaction is only activated after equilibrating the excluded volume interactions, which speeds up the warmup phase. However, depending on the problem, this split warmup may not be possible due to physical restrictions. ESPResSo cannot detect these mistakes and it is your responsibility to find simulation procedure suitable to your specific problem.

It is _usually_ better but not necessary to put Coulomb after the warmup. The warmup is intended to quickly get rid of unphysical overlaps due to short range interactions. If you activate Coulomb before the warmup, it becomes much slower but should not do any harm.

With regards,

peter


2014-02-10 15:44 GMT+01:00 roya moghaddasi <address@hidden>:



On Sunday, 9 February 2014, 0:54, roya moghaddasi <address@hidden> wrote:
Hello everybody,
In Espresso manual, it says that we should put coulomb interaction after warm-up integration, but in some Espresso samples coulomb interaction comes before the warm-up integration. I don't know which is right? Can you please help me?
best,
Roya





--
Dr. Peter Košovan

Departmtent of Physical and Macromolecular Chemistry
Faculty of Science, Charles University in Prague, Czech Republic

Katedra fyzikální a makromolekulární chemie
Přírodovědecká fakulta Univerzity Karlovy v Praze

www.natur.cuni.cz/chemistry/fyzchem/
Tel. +420221951290
Fax +420224919752



--
Dr. Peter Košovan

Departmtent of Physical and Macromolecular Chemistry
Faculty of Science, Charles University in Prague, Czech Republic

Katedra fyzikální a makromolekulární chemie
Přírodovědecká fakulta Univerzity Karlovy v Praze

www.natur.cuni.cz/chemistry/fyzchem/
Tel. +420221951290
Fax +420224919752

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