Re: [gmx-users] problem about installing the latest version of MOPAC (minky son)
Hi, the problem is that I am not able to compile MOPAC7 correctly. Some routines work, but not all and lead to erroneous results. If you need to run MD with semi empirical methods, I recommend using gaussian instead. best, Gerrit Message: 3 Date: Thu, 12 Oct 2017 10:24:33 +0900 From: minky son <minky0...@gmail.com> To: "gromacs.org_gmx-users@maillist.sys.kth.se" <gromacs.org_gmx-users@maillist.sys.kth.se> Subject: [gmx-users] problem about installing the latest version of MOPAC Message-ID: <59dec452.4f56620a.35b24.8...@mx.google.com> Content-Type: text/plain; charset="utf-8" In PDF manual (GROMACS_2016.4), it is mentiond. ? The current version of GROMACS provides interfaces to several popular Quantum Chemistry packages (MOPAC, GAMESS-UK ?.. ? Please let me know if I missed anything. Thanks. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
[gmx-users] problem about installing the latest version of MOPAC
In PDF manual (GROMACS_2016.4), it is mentiond. “ The current version of GROMACS provides interfaces to several popular Quantum Chemistry packages (MOPAC, GAMESS-UK ….. “ Please let me know if I missed anything. Thanks. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
Re: [gmx-users] problem about installing the latest version of, MOPAC
10.10.2017 21:46, gromacs.org_gmx-users-requ...@maillist.sys.kth.se пишет: Message: 4 Date: Tue, 10 Oct 2017 21:26:11 +0900 From: minky son<minky0...@gmail.com> To:"gromacs.org_gmx-users@maillist.sys.kth.se" <gromacs.org_gmx-users@maillist.sys.kth.se> Subject: [gmx-users] problem about installing the latest version of MOPAC Message-ID:<59dcbc64.86cd620a.4c0c5.4...@mx.google.com> Content-Type: text/plain; charset="utf-8" Dear gmx users, I?m trying to install MOPAC 2016 and GROMACS_2016.4 for QM/MM calculation. I have installed MOPAC, but it gives the following error when I configure ?-DGMX_QMMM_PROGRAM=mopac? and then execute make command. So how to set-up the latest version of MOPAC? Is it possible to use gromacs compatible with MOPAC7? I have searched gromacs website, but information for gromacs version3 with MOPAC7 was only provided. I want to use the latest version of MOPAC. Please give me any idea to solve this situation. Thank you in advance. QM/MM calculation interfacing is not maintained in current GROMACS versions. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
[gmx-users] problem about installing the latest version of MOPAC
Dear gmx users, I’m trying to install MOPAC 2016 and GROMACS_2016.4 for QM/MM calculation. I have installed MOPAC, but it gives the following error when I configure “-DGMX_QMMM_PROGRAM=mopac” and then execute make command. [100%] [100%] Building CXX object src/programs/CMakeFiles/gmx.dir/gmx.cpp.o [100%] Building CXX object src/programs/CMakeFiles/gmx.dir/legacymodules.cpp.o Building CXX object share/template/CMakeFiles/template.dir/template.cpp.o Linking CXX executable ../../bin/gmx ../../lib/libgromacs.so.2.4.0: undefined reference to `domldt_(int*, int*, char*)' ../../lib/libgromacs.so.2.4.0: undefined reference to `domop_(int*, double*, int*, double*, double*, double*, double*, double*, double*)' collect2: error: ld returned 1 exit status make[2]: *** [bin/gmx] Error 1 make[1]: *** [src/programs/CMakeFiles/gmx.dir/all] Error 2 make[1]: *** Waiting for unfinished jobs Linking CXX executable ../../bin/template ../../lib/libgromacs.so.2.4.0: undefined reference to `domldt_(int*, int*, char*)' ../../lib/libgromacs.so.2.4.0: undefined reference to `domop_(int*, double*, int*, double*, double*, double*, double*, double*, double*)' collect2: error: ld returned 1 exit status make[2]: *** [bin/template] Error 1 make[1]: *** [share/template/CMakeFiles/template.dir/all] Error 2 make: *** [all] Error 2 So how to set-up the latest version of MOPAC? Is it possible to use gromacs compatible with MOPAC7? I have searched gromacs website, but information for gromacs version3 with MOPAC7 was only provided. I want to use the latest version of MOPAC. Please give me any idea to solve this situation. Thank you in advance. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
[gmx-users] problem about installing the latest version of MOPAC
Dear gmx users, I’m trying to install MOPAC 2016 and GROMACS_2016.4 for QM/MM calculation. I have installed MOPAC, but it gives the following error when I configure “-DGMX_QMMM_PROGRAM=mopac” and then execute make command. So how to set-up the latest version of MOPAC? Is it possible to use gromacs compatible with MOPAC7? I have searched gromacs website, but information for gromacs version3 with MOPAC7 was only provided. I want to use the latest version of MOPAC. Please give me any idea to solve this situation. Thank you in advance. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
