[gmx-users] increase of temperature or pressure

Ahmet yıldırım ahmedo047 at gmail.com
Wed Dec 19 23:27:16 CET 2012

Dear users,

When analyzing some of the simulations;
I get 312 K, 310 K or 308 K instead of 300K (the t_ref value for the whole
1. What is the reason for the increase of temperature? For example it can
be cutoff artifacts. What else can be?
2. To get the the error small tau_t can be reduced. What is the minimum
value for tau_t?

Sometimes, the pressure in the output files is high ( 7 bar, 6 bar or 1.5
bar instead of 1 bar).
I.The reason for this?
II. tau_p can be reduced as temperature. And what is the minimum value for

Briefly, what could be the reasons for the increase in temperature or
pressure? What are your suggestions for the solution?

Thanks in advance
Ahmet Yıldırım

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