[gmx-users] Running Replica Exchange with Solute Tempering (REST2) with CHARMM36M

[Thomas Piggot]

You can use plumed, as long as you are scaling all of your protein (as 
you would be with REST2). You just need to post-process the output of 
the plumed partial_tempering script:

https://groups.google.com/d/msg/plumed-users/lo-Sb8aUepY/X54UEB-tAgAJ
https://groups.google.com/d/msg/plumed-users/Txlf8Icwr2k/71wHv7lh1lAJ

Cheers

Tom

On 10/01/2019 17:05, Aram Davtyan wrote:
> Hello dear users,
>
> I am trying to figure out how to run Replica Exchange with Solute Tempering
> (REST2) simulation using CHARMM 36m force filed. The only method that I
> found so far involves using Plumed (which would have worked for me).
> However, the instructions I found (
> https://emea01.safelinks.protection.outlook.com/?url=https%3A%2F%2Fplumed.github.io%2Fdoc-v2.4%2Fuser-doc%2Fhtml%2Fhrex.html&data=01%7C01%7Ct.piggot%40soton.ac.uk%7C37ba206a42b04e9e692e08d6771e03d5%7C4a5378f929f44d3ebe89669d03ada9d8%7C1&sdata=7x7kT8kS%2BTF5Z90C%2FwoGQJhPpYbyrs1%2BtrS4SlxtxE8%3D&reserved=0) explicitly say
> that it will not work with CHARMM cmap. Thus, I was wondering if anyone
> knows an alternative method of run REST2 simulations in GROMACS in general
> or how to solve the cmap problem mentioned in the instructions.
>
> Thank you in advance,
>
> Aram

-- 
Dr Thomas Piggot
Visiting Fellow
University of Southampton, UK.