Dear all, Sorry in advance if the following message does not follow the netetiquette (my message was already post in the Martini forum) but since more gromacs users read this mailling list than the Martini one, I think that probably some users may help me to resolve my problem.
I am interested to transform a CG surfactant system that contains AOT* into atomistic (with the charmm27/36 rules). For that I have built my own map file and used it with the python scripts backward.py with the following command line ./initram.sh -f 1_AOT_CG.gro -kick 0.5 -o 1.5us_AOT_RM_CG_AA.gro -p System_AA.top -from martini -to charmm36 -nopr -nb 1000 -em 1000 -keep The 1_AOT_CG.gro file contains 1 AOT CG molecule. The script works well at the beginning without any errors but no 0-backward.gro file with the projected coordinates is generated and consequently the script stops durin the minimization steps I have a probably an error in my *.map file but I do not know where Could you help me? You could download the necessary files to have an idea by clicking on the following link: https://drive.google.com/file/d/0B3sW6cS-tVa2TXZWa2hpVFpEdG8/view * pubs.rsc.org/en/content/articlehtml/2014/sm/c4sm01763c Thanks in advance and sorry again for the double post Stéphane -------------------------------------------------------------------- Stéphane Abel, Ph.D. CEA Saclay DSV/IbItec-S/SB2SM & CNRS UMR 9198 Institut de Biologie Intégrative de la Cellule (I2BC) Bat 528, Office 138C Gif-sur-Yvette, F-91191 FRANCE Phone (portable) : +33 6 49 37 70 60 -- 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.
