X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;ds=sidebyside;f=source%2Funres%2Fsrc_MD%2FDIMENSIONS;h=117b9fd89fa43bf9ffdcec360a2085d1e82e17be;hb=3e42b5f53e0ec03cd03009f3b857931ce7ee25c2;hp=224dade4669bac154160024dd8047742851c574e;hpb=a3ef63eda7d771657cc2df1d275e0a03a5cc1966;p=unres.git diff --git a/source/unres/src_MD/DIMENSIONS b/source/unres/src_MD/DIMENSIONS index 224dade..117b9fd 100644 --- a/source/unres/src_MD/DIMENSIONS +++ b/source/unres/src_MD/DIMENSIONS @@ -54,7 +54,7 @@ C virtual-bond angle bending potentials & mmaxtheterm=maxtheterm) c Max number of torsional terms in SCCOR integer maxterm_sccor - parameter (maxterm_sccor=3) + parameter (maxterm_sccor=6) C Max. number of lobes in SC distribution integer maxlob parameter (maxlob=4) @@ -90,7 +90,7 @@ C Max. number of conformations in the pool parameter (max_pool=10) C Number of energy components integer n_ene,n_ene2 - parameter (n_ene=23,n_ene2=2*n_ene) + parameter (n_ene=28,n_ene2=2*n_ene) C Number of threads in deformation integer max_thread,max_thread2 parameter (max_thread=4,max_thread2=2*max_thread) @@ -137,3 +137,6 @@ C to master; depends on nstex / ntwx ratio C Nose-Hoover chain - chain length and order of Yoshida algorithm integer maxmnh,maxyosh parameter(maxmnh=10,maxyosh=5) +C Maximum number of templates in homology-modeling restraints + integer max_template + parameter(max_template=25)