X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2Fbrown_step.F;h=49652b87f77c951d666e12f4ff191bf094483a60;hb=37982ff2ef784ba689f3f1c1cbf3337d9daa0cd9;hp=0be97f546f588114c12dddb23e65a62fbfd3a77d;hpb=478a9d9a1c99eb3f4bc4ca676ff3162bdd01d633;p=unres.git diff --git a/source/unres/src_MD-M/brown_step.F b/source/unres/src_MD-M/brown_step.F index 0be97f5..49652b8 100644 --- a/source/unres/src_MD-M/brown_step.F +++ b/source/unres/src_MD-M/brown_step.F @@ -381,6 +381,7 @@ c Calculate energy and forces potE=potEcomp(0)-potEcomp(20) call cartgrad totT=totT+d_time + totTafm=totT c Calculate the kinetic and total energy and the kinetic temperature call kinetic(EK) #ifdef MPI