[gmx-users] cg warning

[Derrick Guang Yuh Lee]

dear gmx-users

i attempted to run an energy minimization with integrator = cg and
constraints = all-bonds, and i keep getting the following error:

---------------------------------------------------------------
Warning: as of GMX v 2.0 unit of compressibility is truly 1/bar
checking input for internal consistency...
ERROR: constraints with Conjugate Gradients not implemented
Generated 1174 of the 2016 non-bonded parameter combinations
Excluding 3 bonded neighbours for DPPC    40
Excluding 2 bonded neighbours for SOL   1448
processing coordinates...
double-checking input for internal consistency...
ERROR: can not do Conjugate Gradients with constraints (4856)
Fatal error: There were 2 errors
---------------------------------------------------------------

and was curious what does this mean and how can i deal with it?
additionally, could someone explain to me in a little detail the
significant difference between setting constraints between none and
all-bonds? i've been assuming that with all-bonds, the water molecules
angles are constraint such that the angle between the H bonds are the
same. thank you in advance.


 - derrick


 derrick Lee
 faculty of Science
 Memorial University of Newfoundland
 k24dgyl at mun.ca / derrickglee at hotmail.com

"a teacher is never a giver of truth - he is a guide, a pointer to the
truth that each student must find for himself. a good teacher is merely a
catalyst."
                                                              - bruce lee