Hi, this feature is really really experimental and should indeed be avoided. If opls you want, then give a try with http://www.aribeiro.net.br/mktop/
Alan On 8 November 2013 04:42, aditya sarma <adityasrm...@gmail.com> wrote: > Hi, > i was trying to generate topology for p-phenylene vinylene polymer for OPLS > forcefield using acpype . The itp file i got has the atomtype opls_x with > mass 0.00. Is there any way to rectify this? > > After reading through how acpype works i found out this was one of the > possible errors but there was no solution to it. > > This is a part of the itp file generated: > > [ atoms ] > ; nr type resi res atom cgnr charge mass ; qtot > bond_type > 1 opls_145 1 LIG C 1 -0.117500 12.01100 ; qtot > -0.118 CA > 2 opls_145 1 LIG C1 2 -0.055800 12.01100 ; qtot > -0.173 CA > 3 opls_145 1 LIG C2 3 -0.117500 12.01100 ; qtot > -0.291 CA > 4 opls_145 1 LIG C3 4 -0.131000 12.01100 ; qtot > -0.422 CA > 5 opls_145 1 LIG C4 5 -0.125000 12.01100 ; qtot > -0.547 CA > 6 opls_145 1 LIG C5 6 -0.131000 12.01100 ; qtot > -0.678 CA > 7 opls_x 1 LIG C6 7 -0.099200 0.00000 ; qtot > -0.777 x > 8 opls_x 1 LIG C7 8 -0.105200 0.00000 ; qtot > -0.882 x > 9 opls_145 1 LIG C8 9 -0.048800 12.01100 ; qtot > -0.931 CA > 10 opls_145 1 LIG C9 10 -0.119500 12.01100 ; qtot > -1.051 CA > 11 opls_145 1 LIG C10 11 -0.118500 12.01100 ; qtot > -1.169 CA > 12 opls_145 1 LIG C11 12 -0.051800 12.01100 ; qtot > -1.221 CA > 13 opls_145 1 LIG C12 13 -0.118500 12.01100 ; qtot > -1.339 CA > 14 opls_145 1 LIG C13 14 -0.119500 12.01100 ; qtot > -1.459 CA > 15 opls_x 1 LIG C14 15 -0.101200 0.00000 ; qtot > -1.560 x > 16 opls_x 1 LIG C15 16 -0.103200 0.00000 ; qtot > -1.663 x > 17 opls_145 1 LIG C16 17 -0.049800 12.01100 ; qtot > -1.713 CA > 18 opls_145 1 LIG C17 18 -0.119500 12.01100 ; qtot > -1.833 CA > 19 opls_145 1 LIG C18 19 -0.119000 12.01100 ; qtot > -1.952 CA > 20 opls_145 1 LIG C19 20 -0.050800 12.01100 ; qtot > -2.002 CA > 21 opls_145 1 LIG C20 21 -0.119000 12.01100 ; qtot > -2.121 CA > 22 opls_145 1 LIG C21 22 -0.119500 12.01100 ; qtot > -2.241 CA > 23 opls_x 1 LIG C22 23 -0.102200 0.00000 ; qtot > -2.343 x > 24 opls_x 1 LIG C23 24 -0.102200 0.00000 ; qtot > -2.445 x > 25 opls_145 1 LIG C24 25 -0.050800 12.01100 ; qtot > -2.496 CA > 26 opls_145 1 LIG C25 26 -0.119000 12.01100 ; qtot > -2.615 CA > 27 opls_145 1 LIG C26 27 -0.119000 12.01100 ; qtot > -2.734 CA > 28 opls_145 1 LIG C27 28 -0.050800 12.01100 ; qtot > -2.785 CA > 29 opls_145 1 LIG C28 29 -0.119000 12.01100 ; qtot > -2.904 CA > 30 opls_145 1 LIG C29 30 -0.119000 12.01100 ; qtot > -3.023 CA > 31 opls_x 1 LIG C30 31 -0.102200 0.00000 ; qtot > -3.125 x > 32 opls_x 1 LIG C31 32 -0.102200 0.00000 ; qtot > -3.227 x > 33 opls_145 1 LIG C32 33 -0.050800 12.01100 ; qtot > -3.278 CA > 34 opls_145 1 LIG C33 34 -0.119000 12.01100 ; qtot > -3.397 CA > 35 opls_145 1 LIG C34 35 -0.119000 12.01100 ; qtot > -3.516 CA > 36 opls_145 1 LIG C35 36 -0.050800 12.01100 ; qtot > -3.567 CA > 37 opls_145 1 LIG C36 37 -0.119000 12.01100 ; qtot > -3.686 CA > 38 opls_145 1 LIG C37 38 -0.119000 12.01100 ; qtot > -3.805 CA > 39 opls_x 1 LIG C38 39 -0.102200 0.00000 ; qtot > -3.907 x > 40 opls_x 1 LIG C39 40 -0.102200 0.00000 ; qtot > -4.009 x > 41 opls_145 1 LIG C40 41 -0.050800 12.01100 ; qtot > -4.060 CA > 42 opls_145 1 LIG C41 42 -0.119000 12.01100 ; qtot > -4.179 CA > 43 opls_145 1 LIG C42 43 -0.119500 12.01100 ; qtot > -4.299 CA > 44 opls_145 1 LIG C43 44 -0.049800 12.01100 ; qtot > -4.348 CA > 45 opls_145 1 LIG C44 45 -0.119500 12.01100 ; qtot > -4.468 CA > 46 opls_145 1 LIG C45 46 -0.119000 12.01100 ; qtot > -4.587 CA > 47 opls_x 1 LIG C46 47 -0.103200 0.00000 ; qtot > -4.690 x > 48 opls_x 1 LIG C47 48 -0.101200 0.00000 ; qtot > -4.791 x > -- > 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 > -- Alan Wilter SOUSA da SILVA, DSc Bioinformatician, UniProt European Bioinformatics Institute (EMBL-EBI) European Molecular Biology Laboratory Wellcome Trust Genome Campus Hinxton Cambridge CB10 1SD United Kingdom Tel: +44 (0)1223 494588 -- 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