From owner-nwchem-users@emsl.pnl.gov Tue Jul 6 19:28:03 2004 Received: from odyssey.emsl.pnl.gov (localhost [127.0.0.1]) by odyssey.emsl.pnl.gov (8.12.10/8.12.10) with ESMTP id i672S3HQ029867 for ; Tue, 6 Jul 2004 19:28:03 -0700 (PDT) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.12.10/8.12.10/Submit) id i672S33W029866 for nwchem-users-outgoing; Tue, 6 Jul 2004 19:28:03 -0700 (PDT) Date: Tue, 06 Jul 2004 22:28:01 -0400 From: Vasiliy Znamenskiy Subject: Missing solvent in wtrst In-reply-to: <200407062356.i66Nu0uh021724@footprints.pnl.gov> To: mscf-consulting@emsl.pnl.gov Cc: nwchem-user Message-id: MIME-version: 1.0 X-Mailer: CommuniGate Pro Web Mailer v.4.0.5 Content-type: text/plain; charset=windows-1251; format=flowed Content-transfer-encoding: 8bit Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk Hi, I can not understand what means this error message: ______________________________ QM/MM separated atom energy: -142.500000000000 Force field is amber ****************************************************************************************************** * 0: Missing solvent in wtrst 150 * ****************************************************************************************************** 0:0::: 150 ______________________________ My input file: ____________________________________ title "qmmm for spherical system" start e14qmmm echo memory 1000 mb print debug prepare system e14qmmm_em source pdb amber new_top new_seq new_rst modify atom 3:3HE2 quantum modify atom 3:2HE2 quantum modify atom 3:_NE2 quantum modify atom 3:_CD quantum modify atom 3:3HG quantum modify atom 3:2HG quantum modify atom 3:_CB quantum modify atom 9:3HE2 quantum modify atom 9:2HE2 quantum modify atom 9:_NE2 quantum modify atom 9:_CD quantum modify atom 9:3HG quantum modify atom 9:2HG quantum modify atom 9:_CB quantum modify atom 15:3HE2 quantum modify atom 15:2HE2 quantum modify atom 15:_NE2 quantum modify atom 15:_CD quantum modify atom 15:3HG quantum modify atom 15:2HG quantum modify atom 15:_CB quantum modify atom 21:3HE2 quantum modify atom 21:2HE2 quantum modify atom 21:_NE2 quantum modify atom 21:_CD quantum modify atom 21:3HG quantum modify atom 21:2HG quantum modify atom 21:2HG quantum modify atom 21:_CB quantum modify atom 25:_OW quantum modify atom 25:2HW quantum modify atom 25:3HW quantum update lists write e14qmmm_em.pdb write e14qmmm_em.rst end; task prepare set geometry:actlist 2:79 81:124 126:203 205:248 250:327 329:372 374:451 453:11131 charge 12 task shell "cp e14qmmm_em.rst e14qmmm_qmmm.rst" md system e14qmmm_qmmm fix solute 0 heavy isotherm 300.0 trelax 0.1 0.1 cutoff 0.5 qmmm 0.5 leapfrog equil 0 data 2 step 0.002 record rest 1 prop 1 coord 1 update pairs 1 center 1 motion 1 load pairs 1 size 0.75 mwm 3550 print step 1 stat 1 end; basis "ao basis" spherical N library 6-31G* O library 6-31G* C library 6-31G* H library 6-31G* F_L library 6-31G* end ecp F_L nelec 2 F_L ul 1 2.21955 0.49852 F_L s 2 25.00120 29.99904 F_L p 2 3.56805 0.40215 end scf print low end qmmm eatoms -142.5 end task qmmm scf dynamics ___________________ Output file: /home/vasily/e14/qmmmsphere/e14qmmm.output.130001 Input pdb file: /home/vasily/e14/qmmmsphere/e14qmmm.pdb I try to use the K6H2O example as a sample for imitation. Thank you, Vasiliy