igeom= 8
intin= 9
ithep= 11
+ ithep_pdb=51
irotam=12
+ irotam_pdb=52
itorp= 13
itordp= 23
ielep= 14
cd & (ihpb(i),jhpb(i),i=1,nss)
do i=nnt,nct-1
scheck=.false.
+ if (dyn_ss) goto 10
do ii=1,nss
if (ihpb(ii).eq.i+nres) then
scheck=.true.
iphi_end=iturn3_end+2
iturn3_start=iturn3_start-1
iturn3_end=iturn3_end-1
+ call int_bounds(nres-3,itau_start,itau_end)
+ itau_start=itau_start+3
+ itau_end=itau_end+3
call int_bounds(nres-3,iphi1_start,iphi1_end)
iphi1_start=iphi1_start+3
iphi1_end=iphi1_end+3
idihconstr_end=ndih_constr
iphid_start=iphi_start
iphid_end=iphi_end-1
+ itau_start=4
+ itau_end=nres
ibond_start=2
ibond_end=nres-1
ibondp_start=nnt
- ibondp_end=nct-1
+ ibondp_end=nct
ivec_start=1
ivec_end=nres-1
iset_start=3
include "COMMON.INTERACT"
include "COMMON.SETUP"
include "COMMON.IOUNITS"
- integer ii,jj,itask(4),ntask_cont_to,itask_cont_to(0:max_fg_procs-1)
+ integer ii,jj,itask(4),ntask_cont_to,
+ &itask_cont_to(0:max_fg_procs-1)
logical flag
integer iturn3_start_all,iturn3_end_all,iturn4_start_all,
& iturn4_end_all,iatel_s_all,iatel_e_all,ielstart_all,ielend_all
common /przechowalnia/ iturn3_start_all(0:max_fg_procs),
& iturn3_end_all(0:max_fg_procs),iturn4_start_all(0:max_fg_procs),
& iturn4_end_all(0:max_fg_procs),iatel_s_all(0:max_fg_procs),
- & iatel_e_all(0:max_fg_procs),ielstart_all(maxres,0:max_fg_procs-1),
+ &iatel_e_all(0:max_fg_procs),ielstart_all(maxres,0:max_fg_procs-1),
& ielend_all(maxres,0:max_fg_procs-1)
integer iproc,isent,k,l
c Determines whether to send interaction ii,jj to other processors; a given