X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2Fsc_move.F;h=274767b11386a7e30b9159e119d545d6762522fa;hb=78c6b598700d2c701af6532afb20ebc905a0b8ef;hp=5287de83c46354d19586544be7f04dfc5054e896;hpb=b4662dbad52b91578a5cda22124037728093c6ed;p=unres.git diff --git a/source/unres/src_MD-M/sc_move.F b/source/unres/src_MD-M/sc_move.F index 5287de8..274767b 100644 --- a/source/unres/src_MD-M/sc_move.F +++ b/source/unres/src_MD-M/sc_move.F @@ -15,7 +15,9 @@ crc implicit none c Includes implicit real*8 (a-h,o-z) include 'DIMENSIONS' +#ifdef MPI include 'mpif.h' +#endif include 'COMMON.GEO' include 'COMMON.VAR' include 'COMMON.HEADER' @@ -211,7 +213,7 @@ c Define what is meant by "neighbouring side-chain" c Don't do glycine or ends i=itype(res_pick) - if (i.eq.10 .or. i.eq.21) return + if (i.eq.10 .or. i.eq.ntyp1) return c Freeze everything (later will relax only selected side-chains) mask_r=.true.