[gmx-users] Source code file: gmxfio.c, line: 784

Hi all, iam trying to unfold 86 amino acid contain peptide at 640k . but my final mdrun terminated with following error: - 15 steps,300.0 ps. step 22790, will finish at Tue Feb 5 19:41:24 2008- Program mdrun, VERSION 3.3

[gmx-users] RE:Source code file: gmxfio.c, line: 784

hiii thank for your reply mark sory for pasting other url iam using gromacs 3.3 version on sunsolaris platform,my protein contain 86 aminoacid and iam trying to unfold it at 640k hear iam pasting the command which i was used for final mdrun grompp -c 1HB6M_pr.gro -p 1HB6M.top -o 1HB6uf_b4full.tpr

[gmx-users] Residue 'COA' not found in residue topology database

Hello users, iam using gromacs 3.3 version on linux platform.my protein contain 86 residues and ligand molecule (palmityl coA) i got the error while running pdb2gmx with force field gromacs96 43a1.it is saying that Fatal error: Residue 'COA' not found in residue topology database i wil be very

[gmx-users] LINCS error

hello users, i am using gromacs 3.3 version on unix platform i got these error while running MD simulation of 89 aa in spc216 water for 10ns at step 4088373 time 8176.55 .i had used force field 4a1(official distribution) hear I'm sending .mdp file also error which i got is

[gmx-users] error regarding NA+ atom

Respected sir/madem, i am using gromacs - 3.1.4 version on sunsolaris platform.i got error at position restrain at grompp step ,telling dat NO SUCH MOLECULE TYPE NA+(both are in caps).beofre dat the error which i got , ihv done following steps 1.first i hv excuted pdb2gmx command den i noted