[gmx-users] Segmentation fault during Simulated annealing for different groups

[vivek sharma]

Hi all,
Sorry for posting my query again...as I am not finding any way out ...
Please suggest...


Hi All,
I am trying to run simulated annealing for my protein + NDP  kept in a water
box.
I want to vary the temperature for the NDP only and want to keep the
constant temperature for rest of the system.
for the same when tried with making two groups, one for NDP and other for
rest of the molecule, and with the following params in .mdp
 ....
energygrps          = NDP excl_NDP
Tcoupl                = berendsen
tau_t                 = 0.1     0.1
tc-grps               = NDP   excl_NDP
ref_t                 = 300     300
annealing = single single
annealing_npoints = 5 0
annealing_time = 0 5 10 15 20
annealing_temp = 300 400 450 500 300
...
I am getting the following msg while doing grompp
_______________________
.
.
.
.
.
Simulated annealing for group NDP: Single, 5 timepoints
Time (ps)   Temperature (K)
      0.0      300.0
      5.0      400.0
     10.0      450.0
     15.0      500.0
     20.0-     300.0
Simulated annealing for group excl_NDP: Single, 0 timepoints
Time (ps)   Temperature (K)
Segmentation fault


while trying the same with only single group i.e. taking whole system for
the simulated annealing
with following params in .mdp
...
energygrps          = system
Tcoupl                = berendsen
tau_t                 = 0.1
tc-grps               = system
ref_t                 = 300
annealing = single
annealing_npoints = 5
annealing_time = 0 5 10 15 20
annealing_temp = 300 400 450 500 300
......
This run was running perfect with single group...
Please correct me if i am following wrong way for mentioning params., or Is
there anything else to be taken care of...

Looking for suggestion and solutions..

With thanks,
Vivek
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