From: Adam Kazimierz Sieradzan Date: Fri, 15 Jun 2012 07:04:52 +0000 (-0400) Subject: dzialajacy grad check.... X-Git-Tag: v.3.2~79^2~6 X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=commitdiff_plain;h=87c21417a317385a49127c6e1a9b4a74541a6c6e dzialajacy grad check.... --- diff --git a/bin/unres/MD/unres_ifort_MPICH_GAB.exe b/bin/unres/MD/unres_ifort_MPICH_GAB.exe index e333657..17aa073 100755 Binary files a/bin/unres/MD/unres_ifort_MPICH_GAB.exe and b/bin/unres/MD/unres_ifort_MPICH_GAB.exe differ diff --git a/source/unres/src_MD/cinfo.f b/source/unres/src_MD/cinfo.f index cd1bd7b..a0005f6 100644 --- a/source/unres/src_MD/cinfo.f +++ b/source/unres/src_MD/cinfo.f @@ -1,10 +1,10 @@ C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C -C 2 5 250 +C 2 5 274 subroutine cinfo include 'COMMON.IOUNITS' write(iout,*)'++++ Compile info ++++' - write(iout,*)'Version 2.5 build 250' - write(iout,*)'compiled Thu Jun 14 07:01:36 2012' + write(iout,*)'Version 2.5 build 274' + write(iout,*)'compiled Fri Jun 15 02:51:50 2012' write(iout,*)'compiled by aks255@matrix.chem.cornell.edu' write(iout,*)'OS name: Linux ' write(iout,*)'OS release: 2.6.34.9-69.fc13.x86_64 ' diff --git a/source/unres/src_MD/energy_p_new_barrier.F b/source/unres/src_MD/energy_p_new_barrier.F index 3979f64..f07517b 100644 --- a/source/unres/src_MD/energy_p_new_barrier.F +++ b/source/unres/src_MD/energy_p_new_barrier.F @@ -5880,13 +5880,14 @@ c(see comment below) cc Omicron is flat angle depending on the value of first digit c(see comment below) - gloci=0.0D0 - do intertyp=1,1 !intertyp + + do intertyp=1,3 !intertyp cc Added 09 May 2012 (Adasko) cc Intertyp means interaction type of backbone mainchain correlation: c 1 = SC...Ca...Ca...Ca c 2 = Ca...Ca...Ca...SC -c 3 = SC...Ca...Ca...SC +c 3 = SC...Ca...Ca...SCi + gloci=0.0D0 if (((intertyp.eq.3).and.((itype(i-2).eq.10).or. & (itype(i-1).eq.10).or.(itype(i-2).eq.21).or. & (itype(i-1).eq.21))) diff --git a/source/unres/src_MD/intcartderiv.F b/source/unres/src_MD/intcartderiv.F index 2068031..dd4db24 100644 --- a/source/unres/src_MD/intcartderiv.F +++ b/source/unres/src_MD/intcartderiv.F @@ -334,13 +334,13 @@ c Obtaining the gamma derivatives from sine derivative ctgt=cost/sint ctgt1=cost1/sint1 cosg_inv=1.0d0/cosg - dsintau(j,3,1,i)=-sing*ctgt1*domicron(j,2,1,i-1) - & -(fac0*vp1(j)+sing*dc_norm2(j,i-2+nres)) + dsintau(j,3,1,i)=-sing*ctgt1*domicron(j,2,2,i-1) + & -(fac0*vp1(j)-sing*dc_norm(j,i-2+nres)) & *vbld_inv(i-2+nres) dtauangle(j,3,1,i)=cosg_inv*dsintau(j,3,1,i) dsintau(j,3,2,i)= - & -sing*(ctgt1*domicron(j,2,2,i-1)+ctgt*domicron(j,1,1,i)) - & -(fac0*vp2(j)+sing*dc_norm(j,i-2))*vbld_inv(i-1+nres) + & -sing*(ctgt1*domicron(j,2,1,i-1)+ctgt*domicron(j,1,1,i)) + & -(fac0*vp2(j)+sing*dc_norm(j,i-2))*vbld_inv(i-1) dtauangle(j,3,2,i)=cosg_inv*dsintau(j,3,2,i) c Bug fixed 3/24/05 (AL) dsintau(j,3,3,i)=-sing*ctgt*domicron(j,1,2,i) @@ -352,18 +352,19 @@ c & +(fac0*vp3(j)-sing*dc_norm(j,i-1))*vbld_inv(i-1) c Obtaining the gamma derivatives from cosine derivative else do j=1,3 - dcostau(j,3,1,i)=fac1*dcosomicron(j,2,1,i-1)+fac3* - & dcostheta(j,1,i-1)-fac0*(dc_norm(j,i-1+nres)-scalp* + dcostau(j,3,1,i)=fac1*dcosomicron(j,2,2,i-1)+fac3* + & dcosomicron(j,2,2,i-1)-fac0*(dc_norm(j,i-1+nres)-scalp* & dc_norm2(j,i-2+nres))/vbld(i-2+nres) dtauangle(j,3,1,i)=-1/sing*dcostau(j,3,1,i) - dcostau(j,3,2,i)=fac1*dcosomicron(j,2,2,i-1)+fac2* - & dcosomicron(j,1,1,i)+fac3*dcosomicron(j,2,2,i-1)+fac4* + dcostau(j,3,2,i)=fac1*dcosomicron(j,2,1,i-1)+fac2* + & dcosomicron(j,1,1,i)+fac3*dcosomicron(j,2,1,i-1)+fac4* & dcosomicron(j,1,1,i) dtauangle(j,3,2,i)=-1/sing*dcostau(j,3,2,i) dcostau(j,3,3,i)=fac2*dcosomicron(j,1,2,i)+fac4* - & dcostau(j,3,2,i)-fac0*(dc_norm2(j,i-2+nres)-scalp* + & dcosomicron(j,1,2,i)-fac0*(dc_norm2(j,i-2+nres)-scalp* & dc_norm(j,i-1+nres))/vbld(i-1+nres) dtauangle(j,3,3,i)=-1/sing*dcostau(j,3,3,i) + write(iout,*) "else",i enddo endif enddo