[gmx-users] Solvent error?

Mark Abraham mark.j.abraham at gmail.com
Sat Aug 16 20:59:46 CEST 2014


That workflow can be prone to errors, because you cannot reproduce your own
state. Also, e.g. fws-PBC.gro is not in the upload set.

I suggest you start with an empty working directory and produce a shell
script that does what you want in one shot. Then if you still have a
problem, knowing what you did on what files is a no-brainer.


On Sat, Aug 16, 2014 at 10:56 AM, Nikolaos Michelarakis <nm884 at york.ac.uk>

> Sorry, I just have all the commands saved and just copy, paste and
> customise according to the files i am using.  I used:
> grompp -f em-sol-pme.mdp -c solv.gro -p fws.top -o ion.tpr
> not fws-b4ion.gro
> Thanks,
> Nick
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