X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2Fparmread.F;h=438f544935800998d7e26ca758834ae37d5d0d79;hb=88af2feafd40050318384e0a14aac77a4f9fffa4;hp=e156c9782347f2f34548dcbf734020721519b5a3;hpb=aedd2f72960d9cec69fcc7f0b6fd6555c7e22312;p=unres.git diff --git a/source/unres/src_MD-M/parmread.F b/source/unres/src_MD-M/parmread.F index e156c97..438f544 100644 --- a/source/unres/src_MD-M/parmread.F +++ b/source/unres/src_MD-M/parmread.F @@ -784,22 +784,34 @@ C read Czybyshev torsional parameters do i=1,nkcctyp do j=1,nkcctyp C first we read the cos and sin gamma parameters - read (itorkcc,*,end=121,err=121) nterm_kcc(j,i) + read (itorkcc,*,end=121,err=121) + & nterm_kcc(j,i),nterm_kcc_Tb(j,i) +C read (itorkcc,*,end=121,err=121) nterm_kcc_Tb(j,i) do k=1,nterm_kcc(j,i) - read (itorkcc,*,end=121,err=121) - & v1_kcc(k,j,i),v2_kcc(k,j,i) + do l=1,nterm_kcc_Tb(j,i) + read (itorkcc,*,end=121,err=121) + & v1_chyb(l,k,j,i) + enddo + do l=1,nterm_kcc_Tb(j,i) + read (itorkcc,*,end=121,err=121) + & v2_chyb(l,k,j,i) enddo -C now Czybyshev parameters - read (itorkcc,*,end=121,err=121) nterm_kcc_Tb(j,i) - do k=1,nterm_kcc_Tb(j,i) read (itorkcc,*,end=121,err=121) - & v1_chyb(k,j,i),v2_chyb(k,j,i) + & v1_kcc(k,j,i) + read (itorkcc,*,end=121,err=121) + & v2_kcc(k,j,i) enddo enddo enddo C here will be the apropriate recalibrating for D-aminoacid - - +C read (ithetkcc,*,end=121,err=121) nkcctyp + do i=1,nkcctyp + read (ithetkcc,*,end=121,err=121) nbend_kcc_Tb(i) + do j=1,nbend_kcc_Tb(i) + read (ithetkcc,*,end=121,err=121) + & v1bend_chyb(j,i) + enddo + enddo C Read of Side-chain backbone correlation parameters C Modified 11 May 2012 by Adasko CCC