# HG changeset patch
# User fmercuri
# Date 1624877055 0
# Node ID 7e1cfe0c55de92a5ea35fdb22e484f5c2266f13b
# Parent  caea32e429ce94f09e3eb67487a2b3e3a87ca99c
Uploaded

diff -r caea32e429ce -r 7e1cfe0c55de npt.xml
--- a/npt.xml	Wed Jun 23 19:03:55 2021 +0000
+++ b/npt.xml	Mon Jun 28 10:44:15 2021 +0000
@@ -1,4 +1,4 @@
-<tool id="gmx_npt" name="GROMACS NPT equilibration" version="@VERSION@">
+<tool id="gmx_npt" name="GROMACS NPT equilibration daimoners' version" version="@VERSION@">
     <description>- constant-temperature and -pressure equilibration of a system</description>
     <macros>
         <import>macros.xml</import>
@@ -63,9 +63,9 @@
                     fourierspacing   = 0.16    ; grid spacing for FFT
                     ; Temperature coupling is on
                     tcoupl     = V-rescale              ; modified Berendsen thermostat
-                    tc-grps    = Protein Non-Protein  ; two coupling groups - more accurate
-                    tau_t      = 0.1    0.1          ; time constant, in ps
-                    ref_t      = $mdp.temperature $mdp.temperature    ; reference temperature, one for each group, in K
+                    tc-grps    = $mdp.sysname  ; two coupling groups - more accurate
+                    tau_t      = 0.1  ; time constant, in ps
+                    ref_t      = $mdp.temperature ; reference temperature, one for each group, in K
                     ; Pressure coupling is on
                     pcoupl            = Parrinello-Rahman      ; Pressure coupling on in NPT
                     pcoupltype        = isotropic              ; uniform scaling of box vectors