X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2Fkinetic_lesyng.f;h=8535f5d660d71b4c5c9569e6cf0759b9adc65cf0;hb=f6eb5c2d70287339a62fc51fadfbce56be74c40a;hp=db959b3b3ecf1143ff08ee38a80bd3c1a4546e16;hpb=1ec63117ee44a3e787d12afd971025ec11340b1f;p=unres.git diff --git a/source/unres/src_MD/kinetic_lesyng.f b/source/unres/src_MD/kinetic_lesyng.f index db959b3..8535f5d 100644 --- a/source/unres/src_MD/kinetic_lesyng.f +++ b/source/unres/src_MD/kinetic_lesyng.f @@ -44,7 +44,7 @@ c to the velocities of the first Calpha. incr(j)=d_t(j,0) enddo do i=nnt,nct - iti=iabs(itype(i)) + iti=itype(i) if (itype(i).eq.10) then do j=1,3 v(j)=incr(j) @@ -81,7 +81,7 @@ c write(iout,*) 'KEr_p', KEr_p c The rotational part of the side chain virtual bond KEr_sc=0.0D0 do i=nnt,nct - iti=iabs(itype(i)) + iti=itype(i) if (itype(i).ne.10) then do j=1,3 incr(j)=d_t(j,nres+i)