[gmx-users] Energy minimizations with gmx3.2

[Alan Wilter Sousa da Silva]

So, would not better use

nstlist             =  5 ;(for G96, instead of 10) ?

Am I right dear Dr. van der Spoel?

BTW, I still cannot understand such change in -DFLEXIBLE, but fine, I 
follow this beleiving it's just a sintaxe change.

And I cannot figure out why dt parameter could have any influence in EM.

Sometimes I think I'll never finish my articles if I have to rerun my 
all simulations again. :-)

Cheers,
Alan

Marc Vogt wrote:
> No problem.  I currently use the GROMOS96 43a2 Forcefield. 
> 
> Marc
> 
> 
>>Thanks Marc,
>>
>>Just one thing else, which FF do you use?
>>
>>Marc Vogt wrote:
>>
>>
>>>Sure:
>>>
>>>title               =  mitwasser
>>>cpp                 =  /lib/cpp
>>>define              =  -DFLEXIBLE
>>>constraints         =  none
>>>integrator          =  l-bfgs
>>>dt                  =  0.002    ; ps !
>>>nsteps              =  10000
>>>nstlist             =  10
>>>ns_type             =  grid
>>>coulombtype         = Switch
>>>vdw-type            = Switch
>>>rlist               =  1.0
>>>rcoulomb            =  1.0
>>>rvdw                =  1.0
>>>;
>>>;       Energy minimizing stuff
>>>;
>>>emtol               =  10.0
>>>emstep              =  0.01
>>>epsilon_r           = 1
>>>
>>>
>>>Apparently you should be able to use emtol = 1.0, but I start to get
>>>problems converging to lower than 10.0 with my system.  
>>>
>>>hope this helps,
>>>
>>>Marc