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Commit cb5ba076 authored by Giovanni Bussi's avatar Giovanni Bussi
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small fixed in hrex tutorial

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...@@ -13,12 +13,16 @@ This implementation is very close to the one used to produce the data in this pa ...@@ -13,12 +13,16 @@ This implementation is very close to the one used to produce the data in this pa
robust enough. However, be sure that you understand its limitations and robust enough. However, be sure that you understand its limitations and
to perform all the tests discussed in this page before using it in production. to perform all the tests discussed in this page before using it in production.
\section multipletopologies Generate multiple topologies In this short tutorial you will learn how to do two things:
- Generate scaled topologies with `plumed partial_tempering`. This is actually not directly related to
the `-hrex` flag.
- Run GROMACS with replica exchange and multiple topologies.
Plumed comes with a `partial_tempering` command line tool that can be used to generate \section multipletopologies Generate scaled topologies
multiple topologies. Notice that you might want to generate these topologies
by userself. This step is totally independent from the use of the `-hrex` flag.
Plumed comes with a `partial_tempering` command line tool that can be used to generate
scaled topologies. Notice that you might want to generate these topologies
by yourself. This step is totally independent from the use of the `-hrex` flag.
The `partial_tempering` tool can be invoked as follows: The `partial_tempering` tool can be invoked as follows:
\verbatim \verbatim
...@@ -85,7 +89,7 @@ all other terms (bonds/bends) are identical. ...@@ -85,7 +89,7 @@ all other terms (bonds/bends) are identical.
If GROMACS has been patched with PLUMED it should accept the -hrex option If GROMACS has been patched with PLUMED it should accept the -hrex option
in mdrun. Please double check this (mdrun -h should list this possibility). in mdrun. Please double check this (mdrun -h should list this possibility).
Notice that not all the versions of GROMACS allow this feature. Notice that not all the versions of GROMACS allow this feature.
First of all prepare separate topologies for each replicas using plumed partial_tempering First of all prepare separate topologies for each replicas using `plumed partial_tempering`
tool as shown above (or using some other tool). Then run a normal replica exchange with gromacs adding the flag "-hrex" on the command line. tool as shown above (or using some other tool). Then run a normal replica exchange with gromacs adding the flag "-hrex" on the command line.
A complete run script could be adapted from the following A complete run script could be adapted from the following
...@@ -147,7 +151,9 @@ expected to be very small. ...@@ -147,7 +151,9 @@ expected to be very small.
Warnings: Warnings:
- Topologies should have the same number of atoms, same masses and same constraint topology - Topologies should have the same number of atoms, same masses and same constraint topology.
Some of these differences (e.g. masses) are not explicitly checked and might lead to
unnoticed errors in the final results.
- Choose neighbor list update (nstlist) that divides replex. Notice that running with GPUs - Choose neighbor list update (nstlist) that divides replex. Notice that running with GPUs
GROMACS is going to change nstlist automatically, be sure that it still divides replex. GROMACS is going to change nstlist automatically, be sure that it still divides replex.
- Option -hrex requires also option -plumed. If you do not care about plumed, just provide an empty - Option -hrex requires also option -plumed. If you do not care about plumed, just provide an empty
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