Dear Gromacs users I have tried to sort out this problem with gromacs 2020 and 2019 versions. I gromacs 2019, It gives:-
All occupancies are one Opening force field file ./amber99sb-ildn.ff/atomtypes.atp Atomtype 106 Invalid format: However, It generates a topology file. In gromacs 2020, it gives:- Program: gmx pdb2gmx, version 2020-UNCHECKED Source file: src/gromacs/gmxpreprocess/resall.cpp (line 98) Fatal error: Invalid atomtype format: '' I have modified my atomtypes.atp file as below:- ;[ atomtypes ] ; name mass nh 14.01 dnh 14.01 hn 1.008 dhn 1.008 ca 12.01 dca 12.01 nb 14.01 dnb 14.01 h5 1.008 dh5 1.008 nc 14.01 dnc 14.01 cd 12.01 dcd 12.01 na 14.01 dna 14.01 c3 12.01 dc3 12.01 h2 1.008 dh2 1.008 os 16 dos 16 h1 1.008 dh1 1.008 p5 30.97 dp5 30.97 o 16 do 16 oh 16 doh 16 ho 1.008 dho 1.008 h4 1.008 dh4 1.008 c 12.01 dc 12.01 n 14.01 dn 14.01 ha 1.008 dha 1.008 Atomtype 106 is ha, I cant find any thing wrong with it. Could you please help me to fix this error? Thanks. Sadaf -- 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.
