[gmx-users] Re: range_check ci fatal error

[Anton Feenstra]

Giorgos Karvounis wrote:
 >
> after checking the Energy and flog files, it seems that the temperature
> increases something like 10 k on every step and at the moment that i get
> my first LINCS warning the temp is around 1000 k ! Do i have to use PME
> ? I am not familiar (yet)
> and also i am not using ions , i just want to switch off the T/P
> coupling in order to be able to reproduce the same run.

How were the temperatures in your previous run? I assume you did that
with T-coupl, but what was the average actual temperature, compared
to the coupling bath temperature? What cut-offs and so on are you using?

If your initial run was *with* T&P coupling, you will not be able to
reproduce them anyway.


-- 
Groetjes,

Anton
  _____________ _______________________________________________________
|             |                                                       |
|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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