diff --git a/patches/namd-2.8.config b/patches/namd-2.8.config index f8c5843e45a650c53ddcf7af6746ae04e6157032..e36c9fb19ac0d1fb8e16b1d7ef0b2eb1e3c9258b 100644 --- a/patches/namd-2.8.config +++ b/patches/namd-2.8.config @@ -6,10 +6,22 @@ function plumed_preliminary_test(){ } function plumed_patch_info(){ - echo "\bug NAMD does not currently take into account virial contributions" - echo "from PLUMED. Please use constant volume simulations only" - echo "" - echo "For more information on NAMD you should visit http://www.ks.uiuc.edu/Research/namd/" +cat << EOF + +To enable PLUMED in a NAMD simulation one should add the following lines in the NAMD configuration file +(often named as xxx.namd or xxx.conf) and run the plumed-patched version of NAMD with it: + +plumed on +plumed plumed.dat + +The first line tells NAMD to run with PLUMED and the second line specifies the PLUMED input file. + +\bug NAMD does not currently take into account virial contributions +from PLUMED. Please use constant volume simulations only. + +For more information on NAMD you should visit http://www.ks.uiuc.edu/Research/namd/ + +EOF } plumed_ignore_mpi=yes diff --git a/patches/namd-2.9.config b/patches/namd-2.9.config index c28378451021f6ba931e3dbce7caafa0154eafbb..5086c057738f02678c64459ab9207c99b988a962 100644 --- a/patches/namd-2.9.config +++ b/patches/namd-2.9.config @@ -6,10 +6,22 @@ function plumed_preliminary_test(){ } function plumed_patch_info(){ - echo "\bug NAMD does not currently take into account virial contributions" - echo "from PLUMED. Please use constant volume simulations only" - echo "" - echo "For more information on NAMD you should visit http://www.ks.uiuc.edu/Research/namd/" +cat << EOF + +To enable PLUMED in a NAMD simulation one should add the following lines in the NAMD configuration file +(often named as xxx.namd or xxx.conf) and run the plumed-patched version of NAMD with it: + +plumed on +plumed plumed.dat + +The first line tells NAMD to run with PLUMED and the second line specifies the PLUMED input file. + +\bug NAMD does not currently take into account virial contributions +from PLUMED. Please use constant volume simulations only. + +For more information on NAMD you should visit http://www.ks.uiuc.edu/Research/namd/ + +EOF } plumed_ignore_mpi=yes