From chemistry-request@server.ccl.net Wed May 15 07:26:01 2002 Received: from relay.unizar.es ([155.210.3.21]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g4FBPvP08304 for ; Wed, 15 May 2002 07:25:58 -0400 Received: from celes.unizar.es (celes.unizar.es [155.210.11.15]) by relay.unizar.es (8.11.1/8.11.1) with ESMTP id g4FBQ6h27370 for ; Wed, 15 May 2002 13:26:06 +0200 (MET DST) Received: from there (santiago@[155.210.93.83]) by celes.unizar.es (8.11.1/8.11.1) with SMTP id g4FCNWT14221 for ; Wed, 15 May 2002 14:23:32 +0200 (MET DST) Message-Id: <200205151223.g4FCNWT14221@celes.unizar.es> Content-Type: text/plain; charset="iso-8859-1" From: Santiago Cuesta <405137@docto.unizar.es> Reply-To: 405137@docto.unizar.es Organization: Ciencias To: chemistry@ccl.net Subject: hbonds charmm Date: Wed, 15 May 2002 13:23:53 +0200 X-Mailer: KMail [version 1.3.2] MIME-Version: 1.0 Content-Transfer-Encoding: 8bit Hi everbody !! I'm trying to calculate hbonds time correlation series from MD trayectories with the academic version of charmm. After reading correctly trayectories, I've used: correl maxseries 12 maxtimesteps 50000 maxatom 80 - eps 1.0 cutnb @4 ctofnb @6 ctonnb @5 vswi - ewald pmewald kappa @kap fftx 32 ffty 32 fftz 32 order @ord - @7 @8 @9 - inbf 1 ihbf 1 imgf 1 enter phi1 dihe prot 24 C prot 25 N prot 25 CA prot 25 C geometry enter psi1 dihe prot 25 N prot 25 CA prot 25 C prot 26 N geometry enter phi2 dihe prot 28 C prot 29 N prot 29 CA prot 29 C geometry enter psi2 dihe prot 29 N prot 29 CA prot 29 C prot 30 N geometry enter phi1 time enter psi1 time enter phi2 time enter psi2 time ! (HBONDS) enter hbn1 hbond prot 31 N prot 16 OE2 DIST ! or ( enter hbn1 hbond prot 31 N prot 31 HN prot 16 OE2 DIST enter hbn1 time BUT I obtain this error: : No hydrogen bond parameters for 1 ( NH1 OH1 ) I'll be very grateful if someone could help me. Thanks in advance: Santiago Cuesta ------------------------------------- Santiago Cuesta Predoctoral student Dep. Física de la Materia Condensada. Universidad de Zaragoza. (Spain)