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
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