[gmx-users] umbrella sampling

[Pedro Alexandre Lapido Loureiro]

Hi,

if I want to calculate the PMF of a molecule along, say, Z axis, I have to 
choose the "start" option in the runtype parameter (pull.ppa file) isn't it?
But if I use this option the program halts with this message:
"Using 1 pull groups
Fatal error: Expected three numbers at input line".
What does it mean?

Regards.

Pedro.

--
Pedro Alexandre Lapido Loureiro
Laboratório de Física Biológica
Instituto de Biofísica
UFRJ
Brasil