Dear Tsjerk Thanks for your reply
Before correcting the gro file, I knew that gro file is fixed format. I did this correction very carefully. Part of the gro file before and after correction is as follows: --------------------------------------------- before: --------------------------------------------- 14DOPC N4 755 0.260 1.726 6.354 14DOPC C5 756 0.263 1.741 6.204 14DOPC C1 757 0.136 1.777 6.423 14DOPC C2 758 0.279 1.580 6.384 14DOPC C3 759 0.383 1.799 6.403 14DOPC C6 760 0.386 1.685 6.132 14DOPC P8 761 0.628 1.683 6.064 14DOPC OM9 762 0.640 1.548 6.123 14DOPC OM10 763 0.747 1.771 6.072 14DOPC OS7 764 0.511 1.755 6.145 14DOPC OS11 765 0.576 1.681 5.913 14DOPC C12 766 0.591 1.806 5.845 14DOPC C13 767 0.470 1.901 5.846 14DOPC OS14 768 0.364 1.830 5.782 14DOPC C15 769 0.247 1.869 5.833 14DOPC O16 770 0.238 1.946 5.927 14DOPC C17 771 0.123 1.815 5.762 14DOPC C34 772 0.490 2.037 5.777 14DOPC OS35 773 0.541 2.029 5.644 14DOPC C36 774 0.591 2.142 5.593 14DOPC O37 775 0.595 2.252 5.646 14DOPC C38 776 0.674 2.092 5.476 14DOPC C18 777 -0.004 1.897 5.786 14DOPC C19 778 -0.138 1.837 5.744 14DOPC C20 779 -0.147 1.817 5.593 14DOPC C21 780 -0.196 1.678 5.552 14DOPC C22 781 -0.181 1.637 5.406 14DOPC C23 782 -0.252 1.722 5.301 14DOPC C24 783 -0.241 1.664 5.163 14DOPC C25 784 -0.267 1.738 5.054 14DOPC C26 785 -0.312 1.881 5.044 14DOPC C27 786 -0.368 1.918 4.907 14DOPC C28 787 -0.266 1.941 4.795 14DOPC C29 788 -0.324 2.015 4.674 14DOPC C30 789 -0.377 1.920 4.567 14DOPC C31 790 -0.377 1.984 4.428 14DOPC C32 791 -0.439 1.894 4.321 14DOPC C33 792 -0.358 1.890 4.191 14DOPC C39 793 0.818 2.145 5.475 14DOPC C40 794 0.906 2.056 5.387 14DOPC C41 795 1.042 2.123 5.364 14DOPC C42 796 1.160 2.029 5.339 14DOPC C43 797 1.136 1.965 5.202 14DOPC C44 798 1.261 1.897 5.146 14DOPC C45 799 1.314 1.786 5.232 14DOPC C46 800 1.319 1.658 5.194 14DOPC C47 801 1.274 1.602 5.062 14DOPC C48 802 1.316 1.457 5.038 14DOPC C49 803 1.266 1.407 4.902 14DOPC C50 804 1.338 1.469 4.782 14DOPC C51 805 1.307 1.406 4.646 14DOPC C52 806 1.160 1.394 4.607 14DOPC C53 807 1.119 1.442 4.468 14DOPC C54 808 0.980 1.407 4.414 --------------------------------------------- after: --------------------------------------------- 14DOPC C1 755 0.136 1.777 6.423 14DOPC C2 756 0.279 1.580 6.384 14DOPC C3 757 0.383 1.799 6.403 14DOPC N4 758 0.260 1.726 6.354 14DOPC C5 759 0.263 1.741 6.204 14DOPC C6 760 0.386 1.685 6.132 14DOPC OS7 761 0.511 1.755 6.145 14DOPC P8 762 0.628 1.683 6.064 14DOPC OM9 763 0.640 1.548 6.123 14DOPC OM10 764 0.747 1.771 6.072 14DOPC OS11 765 0.576 1.681 5.913 14DOPC C12 766 0.591 1.806 5.845 14DOPC C13 767 0.470 1.901 5.846 14DOPC OS14 768 0.364 1.830 5.782 14DOPC C15 769 0.247 1.869 5.833 14DOPC O16 770 0.238 1.946 5.927 14DOPC C17 771 0.123 1.815 5.762 14DOPC C18 772 -0.004 1.897 5.786 14DOPC C19 773 -0.138 1.837 5.744 14DOPC C20 774 -0.147 1.817 5.593 14DOPC C21 775 -0.196 1.678 5.552 14DOPC C22 776 -0.181 1.637 5.406 14DOPC C23 777 -0.252 1.722 5.301 14DOPC C24 778 -0.241 1.664 5.163 14DOPC C25 779 -0.267 1.738 5.054 14DOPC C26 780 -0.312 1.881 5.044 14DOPC C27 781 -0.368 1.918 4.907 14DOPC C28 782 -0.266 1.941 4.795 14DOPC C29 783 -0.324 2.015 4.674 14DOPC C30 784 -0.377 1.920 4.567 14DOPC C31 785 -0.377 1.984 4.428 14DOPC C32 786 -0.439 1.894 4.321 14DOPC C33 787 -0.358 1.890 4.191 14DOPC C34 788 0.490 2.037 5.777 14DOPC OS35 789 0.541 2.029 5.644 14DOPC C36 790 0.591 2.142 5.593 14DOPC O37 791 0.595 2.252 5.646 14DOPC C38 792 0.674 2.092 5.476 14DOPC C39 793 0.818 2.145 5.475 14DOPC C40 794 0.906 2.056 5.387 14DOPC C41 795 1.042 2.123 5.364 14DOPC C42 796 1.160 2.029 5.339 14DOPC C43 797 1.136 1.965 5.202 14DOPC C44 798 1.261 1.897 5.146 14DOPC C45 799 1.314 1.786 5.232 14DOPC C46 800 1.319 1.658 5.194 14DOPC C47 801 1.274 1.602 5.062 14DOPC C48 802 1.316 1.457 5.038 14DOPC C49 803 1.266 1.407 4.902 14DOPC C50 804 1.338 1.469 4.782 14DOPC C51 805 1.307 1.406 4.646 14DOPC C52 806 1.160 1.394 4.607 14DOPC C53 807 1.119 1.442 4.468 14DOPC C54 808 0.980 1.407 4.414 --------------------------------------------- Is there problem in my gro file (after correction)? I checked manual, my correction is true. I really do not know how to fix it? Any help will highly appreciated. -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists