Mercurial > repos > fmercuri > gmx_npt_daimoners

changeset 5:7f3fb5575cf3 draft

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Uploaded
author fmercuri
date Mon, 28 Jun 2021 10:44:34 +0000
parents e600dd282f81
children 76856152f47a
files macros.xml
diffstat 1 files changed, 2 insertions(+), 0 deletions(-) [+]
line wrap: on
line diff
--- a/macros.xml	Mon Jun 28 10:44:23 2021 +0000
+++ b/macros.xml	Mon Jun 28 10:44:34 2021 +0000
@@ -43,6 +43,7 @@
                 </param>
                 
                 <param argument="temperature" type="integer" label="Temperature /K" value="0" min="0" max="1000000" help="Temperature" />
+                <param argument="sysname" type="text" label="system name" help="System name" />
                 <param argument="step_length" type="float" label="Step length in ps" value="0" min="0.0001" max="1.0" help="Step length in ps." />
                 <param argument="write_freq" type="integer" label="Number of steps that elapse between saving data points (velocities, forces, energies)" value="0" min="0" max="1000000" help="Step length in ps." />
                 <param argument="rcoulomb" value="1.0" type="float" label="Distance for the Coulomb cut-off."/>
@@ -81,6 +82,7 @@
         <param name="md_steps" value="500"/>
         <param name="write_freq" value="50"/>
         <param name="temperature" value="300"/>
+        <param name="sysname" value="Protein"/>
         <param name="integrator" value="md" />
         <param name="constraints" value="all-bonds"/>
         <param name="cutoffscheme" value="Verlet" />