Re: [gmx-users] TFE solvent box
[EMAIL PROTECTED] wrote: Hi all, We want to create and simulate a solvent box containing TFE. We have already generated the TFE.gro file, and by using this file we created a box containing 38 molecules of TFE (TFE_solv.gro). We created a file TFE.top including the tfe topology (using tfe.itp, provided by GROMACS). When we executed the grompp command to generate the .tpr file, there was an error. It was shown the message below: - Fatal error: Atom type 'HO' not found ! - Can anyone tell me how to solve this problem ? Thanks a lot ! Fernando ___ gmx-users mailing listgmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please don't post (un)subscribe requests to the list. Use thewww interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php read chapter 5 of the manual, and do literature search for a better TFE model. -- David. David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group, Dept. of Cell and Molecular Biology, Uppsala University. Husargatan 3, Box 596, 75124 Uppsala, Sweden phone: 46 18 471 4205 fax: 46 18 511 755 [EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se ___ gmx-users mailing listgmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
Re: [gmx-users] TFE solvent box
I think replace HO by OA chiradip --- [EMAIL PROTECTED] wrote: Hi all, We want to create and simulate a solvent box containing TFE. We have already generated the TFE.gro file, and by using this file we created a box containing 38 molecules of TFE (TFE_solv.gro). We created a file TFE.top including the tfe topology (using tfe.itp, provided by GROMACS). When we executed the grompp command to generate the .tpr file, there was an error. It was shown the message below: - Fatal error: Atom type 'HO' not found ! - Can anyone tell me how to solve this problem ? Thanks a lot ! Fernando ___ gmx-users mailing listgmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php Chiradip Chatterjee Post Doctoral Research Associate Department of Chemistry and Biochemistry University of California, Santa Barabara USA Phone:1-805-6859381 Mobile :1-805-637-7995 E-mail:[EMAIL PROTECTED] [EMAIL PROTECTED] Home Page: www.chem.ucsb.edu/~cchatterjee/ Group home page : www.chem.ucsb.edu/~gerig/ I LOVE KOLKATA Send instant messages to your online friends http://uk.messenger.yahoo.com ___ gmx-users mailing listgmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
