poteng

Hi users,
In my system, I need to look at the poteng of each molecule with respect to rest of the system.

For this, I am using following loop

Hi users,
In my system, I need to look at the poteng of each molecule with respect to
rest of the system.

For this, I am using following loop
##########################
label here
  variable a loop 1
  group mol$a molecule $a
  group rest$a subtract all mol$a
  compute pe$a mol$a group/group rest$a kspace yes
  fix pe$a all ave/time 1 1 100 c_pe$a file energies_$a.dat
  next a
jump in.BTA.nonane here

#########################

This works for loop index < 16, for index greater than 16, it create groups
more than 32.

Can anyone suggest me how to overcome this, Or is there any possible way of
calculating potential energy of one molecule with rest of entire system?

run your simulation once recording the trajectory and then use rerun
for analysis.
compute group/group is quite expensive and this way you can trivially
parallelize it.

axel.

Thanks Axel,

Yeah, this is possible and I did previously. But the reason I am doing the above is to get the values more frequently ( say 100 steps)

Usually dumping frequency is higher than thermo freq. right?

Thanks
Karteek Kumar

Thanks Axel,

Yeah, this is possible and I did previously. But the reason I am doing the
above is to get the values more frequently ( say 100 steps)

Usually dumping frequency is higher than thermo freq. right?

no.