X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2FCOMMON.TORSION;h=56c86acee00a35bb4bca0e4d9d03c72f02555b69;hb=d174d7fb88aee4a9122f02ebcda537b868723498;hp=4cf97e33a7ebd418457adc61149d3516c99847bc;hpb=2095e643aafa2fb192e066e69e5ca3b1a59c2727;p=unres.git diff --git a/source/unres/src_MD-M/COMMON.TORSION b/source/unres/src_MD-M/COMMON.TORSION index 4cf97e3..56c86ac 100644 --- a/source/unres/src_MD-M/COMMON.TORSION +++ b/source/unres/src_MD-M/COMMON.TORSION @@ -1,15 +1,26 @@ C Torsional constants of the rotation about virtual-bond dihedral angles - double precision v1,v2,vlor1,vlor2,vlor3,v0 - integer itortyp,ntortyp,nterm,nlor,nterm_old + double precision v1,v2,vlor1,vlor2,vlor3,v0,v1_kcc,v2_kcc, + & v1_chyb,v2_chyb,v1bend_chyb + integer itortyp,ntortyp,nterm,nlor,nterm_old,nterm_kcc_Tb, + & nterm_kcc,itortyp_kcc,nbend_kcc_Tb common/torsion/v0(-maxtor:maxtor,-maxtor:maxtor,2), & v1(maxterm,-maxtor:maxtor,-maxtor:maxtor,2), & v2(maxterm,-maxtor:maxtor,-maxtor:maxtor,2), & vlor1(maxlor,-maxtor:maxtor,-maxtor:maxtor), & vlor2(maxlor,maxtor,maxtor),vlor3(maxlor,maxtor,maxtor), + & v1_kcc(maxtermkcc,-maxtor:maxtor,-maxtor:maxtor), + & v2_kcc(maxtermkcc,-maxtor:maxtor,-maxtor:maxtor), + & v1_chyb(maxtermkcc,maxtermkcc,-maxtor:maxtor,-maxtor:maxtor), + & v2_chyb(maxtermkcc,maxtermkcc,-maxtor:maxtor,-maxtor:maxtor), + & v1bend_chyb(maxtermkcc,-maxtor:maxtor), & itortyp(-ntyp1:ntyp1),ntortyp, + & itortyp_kcc(-ntyp1:ntyp1), & nterm(-maxtor:maxtor,-maxtor:maxtor,2), - & nlor(-maxtor:maxtor,-maxtor:maxtor,2) - & ,nterm_old + & nlor(-maxtor:maxtor,-maxtor:maxtor,2), + & nterm_kcc_Tb(-maxtor:maxtor,-maxtor:maxtor), + & nterm_kcc(-maxtor:maxtor,-maxtor:maxtor), + & nbend_kcc_Tb(-maxtor:maxtor), + & nterm_old C 6/23/01 - constants for double torsionals double precision v1c,v1s,v2c,v2s integer ntermd_1,ntermd_2