[gmx-users] solute tempering (REST2)

[Nicolas Cheron]

Hi,

You can patch Gromacs with Plumed and use hrex:
* generate a full .top file of your system (with -pp in the grompp command)
* open your .top and add "_" in the second column (type) of each atom you
want to apply REST2 in the [ atoms ] section  of the moleculetype
* use the command "plumed partial_tempering ..." as described in
https://www.plumed.org/doc-v2.5/user-doc/html/hrex.html to create all the
scaled topologies
* use grompp to generate all the tpr
* run gromacs. The website above suggest the use of multi which doesn't
work anymore. Something like this should work "gmx mdrun -multidir run0
run1 run2 run3 -deffnm NPT -plumed Plumed.dat -replex 200 -hrex" (where you
have created the folders run0, run1, run2 and run3, and in each one there
is the corresponding file NPT.tpr). You need the file Plumed.dat even if it
can be empty

Nicolas


Le dim. 12 janv. 2020 à 23:02, hind ahmed <aa.hind at hotmail.com> a écrit :

> Dear All,
> Is there a tutorial for solute tempering (REST2) in gromacs or any clear
> guide to apply this method?
>
> Regards,
>
> Thank you
>
> Sent from my Huawei tablet
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