[gmx-users] Re:FATAL error in GROMACS: z-size of the box‏()

[wuxiao]

Dear Gustavo,

  Firstly, I suggest you put the question into this maillist to benefit all other users. Your problem is practically the same to mine posted previously. Generally, this can be due to the bad initial configuration. When I use long NVT MD then NPT MD, all works very well. So I advice you that you perform 500 ps -1 ns  NVT MD before running NPT MD. Wish you succeed.

 

Sincerely,

Chaofu Wu, Dr.

 

>>Dear Chaofu Wu, I'm surfing in the GROMACS mail list and I've found you've got a similar error than me.I'm using GROMACS 4 and in my umbrella sampling calculations I get the following error:

Fatal error:
The Z-size of the box (7.373262) times the triclinic skew factor (1.000000) is smaller than the number of DD cells (8) times the smallest allowed cell size (0.921775)

If you have any suggestions, please let me know.

Thank you in advance,

Gustavo
 		 	   		  
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