[gmx-users] Re: why it is so slow

[Albert]

Hello Vitaly:

thanks a lot for kind comments.
Do you have any idea why the running is so slow? Especially considering 
it is with GBSA model and my protein is only with 240 aa.

thank you very much
best
Albert

On 11/02/2012 04:30 PM, Dr. Vitaly Chaban wrote:
>>> If I turn this option on, such as:
>>>
>>>    pcouple=Isotropic
>>>
>>> it is said:
>>>
>>>
>>> ERROR 1 [file eq.mdp, line 78]:
>>>     Pressure coupling not enough values (I need 1)
>>>
>>>
>>> WARNING 1 [file eq.mdp]:
>>>     Turning off pressure coupling for vacuum system
>
> You canNOT use pressure coupling without PBC in gromacs.
>
>
> Dr. Vitaly V. Chaban
> MEMPHYS - Center for Biomembrane Physics
> Department of Physics, Chemistry and Pharmacy
> University of Southern Denmark
> Campusvej 55, 5230 Odense M, Denmark
>
>
>
>
>>> Setting the LD random seed to 14221350
>>>