X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2FMD.F;h=0f12f9b52f1e8cbf1102b56863443b299d1de4e4;hb=34d3ad3987785642be58fb2f26557d3314215577;hp=704947a0a3ebe8bbde4fa36aad3f732ae02de634;hpb=f690e8b70bab14132839afebf080d4a28363b226;p=unres.git diff --git a/source/unres/src_MD-M/MD.F b/source/unres/src_MD-M/MD.F index 704947a..0f12f9b 100644 --- a/source/unres/src_MD-M/MD.F +++ b/source/unres/src_MD-M/MD.F @@ -176,7 +176,10 @@ c Variable time step algorithm. call brown_step(itime) endif if (ntwe.ne.0) then - if (mod(itime,ntwe).eq.0) call statout(itime) + if (mod(itime,ntwe).eq.0) then + call statout(itime) + call returnbox + endif #ifdef VOUT do j=1,3 v_work(j)=d_t(j,0) @@ -189,7 +192,7 @@ c Variable time step algorithm. enddo enddo do i=nnt,nct - if (itype(i).ne.10 .and. itype(i).ne.21) then + if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then do j=1,3 ind=ind+1 v_work(ind)=d_t(j,i+nres) @@ -291,7 +294,7 @@ c------------------------------------------------ double precision difftol /1.0d-5/ nbond=nct-nnt do i=nnt,nct - if (itype(i).ne.10 .and. itype(i).ne.21) nbond=nbond+1 + if (itype(i).ne.10 .and. itype(i).ne.ntyp1) nbond=nbond+1 enddo c if (lprn1) then @@ -313,7 +316,7 @@ c ind=ind+3 enddo do i=nnt,nct - if (itype(i).ne.10 .and. itype(i).ne.21) then + if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then ind1=ind1+1 do j=1,3 Bmat(ind+j,ind1)=dC_norm(j,i+nres) @@ -390,7 +393,7 @@ c Td(i)=Td(i)+vbl*Tmat(i,ind) enddo do k=nnt,nct - if (itype(k).ne.10 .and. itype(i).ne.21) then + if (itype(k).ne.10 .and. itype(i).ne.ntyp1) then ind=ind+1 Td(i)=Td(i)+vbldsc0(1,itype(k))*Tmat(i,ind) endif @@ -423,7 +426,7 @@ c enddo enddo do i=nnt,nct - if (itype(i).ne.10 .and. itype(i).ne.21) then + if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then do j=1,3 ind=ind+1 zapas(ind)=-gxcart(j,i)+stochforcvec(ind) @@ -494,7 +497,7 @@ c & i,(dC(j,i),j=1,3),xx enddo do i=nnt,nct - if (itype(i).ne.10 .and. itype(i).ne.21) then + if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then ind=ind+1 xx=vbld(i+nres)-vbldsc0(1,itype(i)) write (iout,'(i5,3f10.5,5x,f10.5,e15.5)') @@ -522,7 +525,7 @@ c do iter=1,maxiter endif enddo do i=nnt,nct - if (itype(i).ne.10 .and. itype(i).ne.21) then + if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then ind=ind+1 blen2 = scalar(dc(1,i+nres),dc(1,i+nres)) ppvec(ind)=2*vbldsc0(1,itype(i))**2-blen2 @@ -565,7 +568,7 @@ c do iter=1,maxiter ind=ind+3 enddo do i=nnt,nct - if (itype(i).ne.10 .and. itype(i).ne.21) then + if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then do j=1,3 dc(j,i+nres)=zapas(ind+j) dc_work(ind+j)=zapas(ind+j) @@ -609,7 +612,7 @@ c Building the chain from the newly calculated coordinates & i,(dC(j,i),j=1,3),xx enddo do i=nnt,nct - if (itype(i).ne.10 .and. itype(i).ne.21) then + if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then ind=ind+1 xx=vbld(i+nres)-vbldsc0(1,itype(i)) write (iout,'(i5,3f10.5,5x,f10.5,e15.5)') @@ -1178,7 +1181,7 @@ c forces). enddo enddo do i=nnt,nct - if (itype(i).ne.10 .and. itype(i).ne.21) then + if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then inres=i+nres do j=1,3 d_t(j,inres)=d_t(j,inres)+0.5d0*d_a(j,inres)*d_time @@ -1221,7 +1224,7 @@ c Applying velocity Verlet algorithm - step 1 to coordinates enddo enddo do i=nnt,nct - if (itype(i).ne.10 .and. itype(i).ne.21) then + if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then inres=i+nres do j=1,3 adt=d_a_old(j,inres)*d_time @@ -1258,7 +1261,7 @@ c Step 2 of the velocity Verlet algorithm: update velocities enddo enddo do i=nnt,nct - if (itype(i).ne.10 .and. itype(i).ne.21) then + if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then inres=i+nres do j=1,3 d_t(j,inres)=d_t_new(j,inres)+0.5d0*d_a(j,inres)*d_time @@ -1360,7 +1363,7 @@ c ind=ind+3 enddo do i=nnt,nct - if (itype(i).ne.10 .and. itype(i).ne.21) then + if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then inres=i+nres do j=1,3 adt=(d_a_old(j,inres)+d_af_work(ind+j))*d_time @@ -1436,7 +1439,7 @@ c ind=ind+3 enddo do i=nnt,nct - if (itype(i).ne.10 .and. itype(i).ne.21) then + if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then inres=i+nres do j=1,3 d_t(j,inres)=d_t_new(j,inres)+(0.5d0*(d_a(j,inres) @@ -1482,7 +1485,7 @@ c Side chains do j=1,3 accel(j)=aux(j) enddo - if (itype(i).ne.10 .and. itype(i).ne.21) then + if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then do j=1,3 accel(j)=accel(j)+d_a(j,i+nres)-d_a_old(j,i+nres) enddo @@ -1527,7 +1530,7 @@ c write (iout,*) "back",i,j,epdriftij enddo endif c Side chains - if (itype(i).ne.10 .and. itype(i).ne.21) then + if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then do j=1,3 epdriftij= & dabs((d_a(j,i+nres)-d_a_old(j,i+nres))*gxcart(j,i)) @@ -1574,7 +1577,7 @@ c write(iout,*) "fact", fact enddo enddo do i=nnt,nct - if (itype(i).ne.10 .and. itype(i).ne.21) then + if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then inres=i+nres do j=1,3 d_t(j,inres)=fact*d_t(j,inres) @@ -1628,7 +1631,7 @@ c if the friction coefficients do not depend on surface area stdforcp(i)=stdfp*dsqrt(gamp) enddo do i=nnt,nct - stdforcsc(i)=stdfsc(itype(i))*dsqrt(gamsc(itype(i))) + stdforcsc(i)=stdfsc(itype(i))*dsqrt(gamsc(iabs(itype(i)))) enddo endif c Open the pdb file for snapshotshots @@ -1933,7 +1936,7 @@ c Transfer to the d_t vector do i=nnt,nct-1 do j=1,3 ind=ind+1 - if (itype(i).ne.21 .and. itype(i+1).ne.21) then + if (itype(i).ne.ntyp1 .and. itype(i+1).ne.ntyp1) then d_t(j,i)=d_t_work(ind) else d_t(j,i)=0.0d0 @@ -1941,7 +1944,7 @@ c Transfer to the d_t vector enddo enddo do i=nnt,nct - if (itype(i).ne.10 .and. itype(i).ne.21) then + if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then do j=1,3 ind=ind+1 d_t(j,i+nres)=d_t_work(ind) @@ -2174,7 +2177,7 @@ c enddo ind=ind+3 enddo do i=nnt,nct - if (itype(i).ne.10 .and. itype(i).ne.21) then + if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then do j=1,3 dc_work(ind+j)=dc_old(j,i+nres) d_t_work(ind+j)=d_t_old(j,i+nres) @@ -2222,7 +2225,7 @@ c enddo ind=ind+3 enddo do i=nnt,nct - if (itype(i).ne.10 .and. itype(i).ne.21) then + if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then inres=i+nres do j=1,3 dc(j,inres)=dc_work(ind+j) @@ -2283,7 +2286,7 @@ c ind=ind+3 enddo do i=nnt,nct - if (itype(i).ne.10 .and. itype(i).ne.21) then + if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then inres=i+nres do j=1,3 d_t(j,inres)=d_t_work(ind+j) @@ -2440,7 +2443,7 @@ c enddo ind=ind+3 enddo do i=nnt,nct - if (itype(i).ne.10 .and. itype(i).ne.21) then + if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then do j=1,3 dc_work(ind+j)=dc_old(j,i+nres) d_t_work(ind+j)=d_t_old(j,i+nres) @@ -2489,7 +2492,7 @@ c enddo ind=ind+3 enddo do i=nnt,nct - if (itype(i).ne.10 .and. itype(i).ne.21) then + if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then inres=i+nres do j=1,3 dc(j,inres)=dc_work(ind+j) @@ -2550,7 +2553,7 @@ c ddt2=ddt2+vrand_mat2(i,j)*stochforcvecV(j) ind=ind+3 enddo do i=nnt,nct - if (itype(i).ne.10 .and. itype(i).ne.21) then + if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then inres=i+nres do j=1,3 d_t(j,inres)=d_t_work(ind+j)