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

[Dr. Vitaly Chaban]

>> 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
>>