[gmx-users] tip5p water model:Atomtype LP1 not found
ahmedo047 at gmail.com
Mon Apr 15 14:28:09 CEST 2013
The norm of force is very high. And the system converged in 3 steps
For example, I got the following results for spc water model
Steepest Descents converged to Fmax < 1000 in 167 steps
Potential Energy = -2.1208019e+05
Maximum force = 9.8452704e+02 on atom 286
Norm of force = 4.9830578e+01
2013/4/15 Justin Lemkul <jalemkul at vt.edu>
> On 4/15/13 7:22 AM, Ahmet yıldırım wrote:
>> I did as you said. I corrected number of water molecules in the topology
>> grompp -v -f minim.mdp -c protein-water.gro -p topol.top -o
>> Steepest Descents converged to Fmax < 1000 in 3 steps
>> Potential Energy = -1.5700267e+05
>> Maximum force = 7.2195142e+02 on atom 3761
>> Norm of force = 1.3341200e+02
>> I think these results isnt normal. isnt it?
> What exactly do you think is wrong?
> Justin A. Lemkul, Ph.D.
> Research Scientist
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
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