From: Adam Sieradzan Date: Tue, 4 Dec 2012 08:09:28 +0000 (+0100) Subject: bugfix w contact parm X-Git-Tag: v.3.3.0~5^2~194^2~25^2~14 X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=commitdiff_plain;h=9392ea7a3fd17a586e00e6dffc9706b82db7b083;p=unres.git bugfix w contact parm --- diff --git a/PARAM/contact_ext.3.parm b/PARAM/contact_ext.3.parm index 00b8659..8e59ad1 100644 --- a/PARAM/contact_ext.3.parm +++ b/PARAM/contact_ext.3.parm @@ -498,10 +498,11 @@ 0.53066821 0.05034669 3.92004157 3.0 sme arg 0.33560623 -0.08136851 4.49980555 2.0 sme lys 0.49366704 -0.10767906 3.76955189 2.7 sme pro - 0.47168906 -0.01389221 3.62448254 3.4 sme sem + 0.47168906 -0.01389221 3.62448254 3.4 sme sme 0.38809483 0.05839704 3.69650927 3.8 sme dbz 0.41902197 -0.08043824 3.17380260 3.3 sme aib 0.41902197 -0.08043824 3.17380260 3.3 sme abu + 0.36262117 -0.19622749 4.17039421 2.4 dbz cys 0.26128467 0.01513555 3.69650927 3.8 dbz met 0.20490480 -0.09214195 4.22979013 3.0 dbz phe 0.28320764 -0.11272094 4.28523432 2.8 dbz ile @@ -573,4 +574,3 @@ 0.35531356 -0.07100358 3.61044593 2.4 ala dbz 0.32491593 0.00199416 3.48648915 1.4 ala aib 0.32491593 0.00199416 3.48648915 1.4 ala abu - diff --git a/source/unres/src_MD-M/COMMON.LOCAL b/source/unres/src_MD-M/COMMON.LOCAL index 6e13319..07ac66d 100644 --- a/source/unres/src_MD-M/COMMON.LOCAL +++ b/source/unres/src_MD-M/COMMON.LOCAL @@ -13,7 +13,7 @@ C Parameters of the side-chain probability distribution & nlob(ntyp1) C Parameters of ab initio-derived potential of virtual-bond-angle bending integer nthetyp,ntheterm,ntheterm2,ntheterm3,nsingle,ndouble, - & ithetyp(ntyp1),nntheterm + & ithetyp(-ntyp1:ntyp1),nntheterm double precision aa0thet(-maxthetyp1:maxthetyp1, &-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2), & aathet(maxtheterm,-maxthetyp1:maxthetyp1,