[gmx-users] Re: RE: heat appears

[Anton Feenstra]

Nguyen Hoang Phuong wrote:
>>>>I use the twin-range cutoff 0.8/1.2 and the temperature of the system
>>>>consisting of 500 H2O increased up to 310K while the reference temperature
>>>>is 300K.
[...]
> tau_t=0.1,rlist=10

That sounds about right, though you may try nstlist=5 in stead.

> that is true, but just would like to understand the problem.

There are many papers written on this.

> but the artificial force can slow down the atoms --->decrease in
> temperature.

It can - sometimes. Most atoms are sped up, so on average temperature increases.


-- 
Groetjes,

Anton
  _____________ _______________________________________________________
|             |                                                       |
|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
|(   |   )| | | De Boelelaan 1083 - 1081 HV Amsterdam - Netherlands   |
| \_/ \_/ | | | Tel: +31 20 44 47608 - Fax: +31 20 44 47610           |
|             | Feenstra at chem.vu.nl - www.chem.vu.nl/~feenstra/       |
|             | "If You See Me Getting High, Knock Me Down"           |
|             | (Red Hot Chili Peppers)                               |
|_____________|_______________________________________________________|