[gmx-users] tip5p water model:Atomtype LP1 not found

[Ahmet yıldırım]

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
>> by
>> hand.
>>
>> grompp -v -f minim.mdp -c protein-water.gro -p topol.top -o
>> protein-water.tpr
>> 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
>
> --
> ==============================**==========
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> Justin A. Lemkul, Ph.D.
> Research Scientist
> Department of Biochemistry
> Virginia Tech
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-- 
Ahmet Yıldırım