Hi all users, when I run the command grompp , it always shows that
processing coordinates... Warning: atom names in DNA.top and DNA.gro don't match (N10 - N1) Warning: atom names in DNA.top and DNA.gro don't match (Q11 - Q1) Warning: atom names in DNA.top and DNA.gro don't match (Q12 - Q1) Warning: atom names in DNA.top and DNA.gro don't match (C13 - C1) Warning: atom names in DNA.top and DNA.gro don't match (C14 - C1) Warning: atom names in DNA.top and DNA.gro don't match (N15 - N1) Warning: atom names in DNA.top and DNA.gro don't match (N16 - N1) Warning: atom names in DNA.top and DNA.gro don't match (Q17 - Q1) Warning: atom names in DNA.top and DNA.gro don't match (Q18 - Q1) Warning: atom names in DNA.top and DNA.gro don't match (C19 - C1) Warning: atom names in DNA.top and DNA.gro don't match (C20 - C2) Warning: atom names in DNA.top and DNA.gro don't match (N21 - N2) Warning: atom names in DNA.top and DNA.gro don't match (N22 - N2) Warning: atom names in DNA.top and DNA.gro don't match (W - W2) Warning: atom names in DNA.top and DNA.gro don't match (W - W2) Warning: atom names in DNA.top and DNA.gro don't match (W - W2) Warning: atom names in DNA.top and DNA.gro don't match (W - W2) WARNING 1 [file "DNA.top", line 12]: 17 non-matching atom names atom names from DNA.top will be used atom names from DNA.gro will be ignored I have checked that for some times but the warning is still on. I will list the content below: for .GRO FILE 1DNA N10 10 0.668430 0.387405 6.709000 1DNA Q11 11 -5.736999 6.827887 5.566000 1DNA Q12 12 8.266537 -3.346277 4.574000 1DNA C13 13 -1.947247 6.703736 4.660000 1DNA C14 14 5.773899 -3.923511 2.100000 1DNA N15 15 0.161888 0.755429 3.431000 1DNA N16 16 1.506403 -1.802878 3.189000 1DNA Q17 17 -0.627998 8.896000 2.186000 1DNA Q18 18 4.720877 -7.566143 1.194000 1DNA C19 19 2.365001 6.568000 1.280000 1DNA C20 20 2.365001 -6.568000 -1.280000 1DNA N21 21 0.159001 2.344000 0.191000 1DNA N22 22 0.575000 -0.516000 -0.051000 FOR itp file 10 Nda 1 DNA N10 10 0 11 Qa 1 DNA Q11 11 -1.0 12 Qa 1 DNA Q12 12 -1.0 13 C 1 DNA C13 13 0 14 C 1 DNA C14 14 0 15 Nda 1 DNA N15 15 0 16 Nda 1 DNA N16 16 0 17 Qa 1 DNA Q17 17 -1.0 18 Qa 1 DNA Q18 18 -1.0 19 C 1 DNA C19 19 0 20 C 1 DNA C20 20 0 21 Nda 1 DNA N21 21 0 22 Nda 1 DNA N22 22 0 Any suggestions will be appreciated . Regards, Yang _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/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/mailing_lists/users.php