[gmx-users] OPLS/AA + TIP5P, anybody?
gigo at ibb.waw.pl
Mon Oct 7 14:46:40 CEST 2013
Thank you for your message. I uploaded everything to the redmine. I will
let you know how the simulation with generated velocities went.
I asked the authors about any exemplary input that worked with tip5p and
oplsaa, but I did not get anything...
On 2013-10-04 17:20, Christopher Neale wrote:
> Dear Grzegorz:
>> From a quick look at your .mdp, I also suggest that you go back to
>> your system including the peptide that you had managed to finish EM
>> with modified flexible tip5p but then crashed with the standard rigid
>> tip5p during MD and try the MD again using gen-vel = yes
> if you're still seeing problems, why not upload your water-only system
> and your with-small-peptide test system to redmine. It's meant as a
> place to start a discussion, share files, and help us not to foget
> about a problem that may exist, so I am not sure why you hesitate.
> Also, you said that the authors of that other OPLS-Tip5p paper had no
> problems. You might ask them for .gro .mdp and .top files so that you
> can see exactly what they did and how it differs from what you are
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