X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2FCOMMON.TORSION;h=56c86acee00a35bb4bca0e4d9d03c72f02555b69;hb=88af2feafd40050318384e0a14aac77a4f9fffa4;hp=d9a2fea0e48c3d99853ead8448b6c676327a4495;hpb=aedd2f72960d9cec69fcc7f0b6fd6555c7e22312;p=unres.git diff --git a/source/unres/src_MD-M/COMMON.TORSION b/source/unres/src_MD-M/COMMON.TORSION index d9a2fea..56c86ac 100644 --- a/source/unres/src_MD-M/COMMON.TORSION +++ b/source/unres/src_MD-M/COMMON.TORSION @@ -1,7 +1,8 @@ C Torsional constants of the rotation about virtual-bond dihedral angles - double precision v1,v2,vlor1,vlor2,vlor3,v0 + 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 + & 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), @@ -9,14 +10,16 @@ C Torsional constants of the rotation about virtual-bond dihedral angles & 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,-maxtor:maxtor,-maxtor:maxtor), - & v2_chyb(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_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