[gmx-users] request

What is the use of the neighbor list and can it be removed from mdp? -- This message has been scanned for viruses and dangerous content by MailScanner, and is believed to be clean. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Use

[gmx-users] request

when we use from verlet for neighbor list and why use from this, dont use from rlist in mdp file? -- This message has been scanned for viruses and dangerous content by MailScanner, and is believed to be clean. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/

[gmx-users] request

dose neighbor list to calculate rvdw and coulomb is necessary? -- This message has been scanned for viruses and dangerous content by MailScanner, and is believed to be clean. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_Lis

[gmx-users] gaff

hi i want draw topology file for ligand with gaff force field, does gromacs can run this force field? -- This message has been scanned for viruses and dangerous content by MailScanner, and is believed to be clean. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.

[gmx-users] non water solvation

i want use from ethanol box instead of water, But I do not know what to write instead of spc in this command(gmx pdb2gmx -f 3HTB_clean.pdb -o 3HTB_processed.gro -ethanol spc)? -- This message has been scanned for viruses and dangerous content by MailScanner, and is believed to be clean. -- Groma

[gmx-users] request

whats causes this error? Command line: gmx mdrun -s md_0_1 -cpi md_0_1.cpt Output file appending has been requested, but some output files listed in the checkpoint file md_0_1.cpt are not present or not named as the output files by the current program: Expect output files present: Expected ou

[gmx-users] request

hi.what causes this error? Command line: gmx mdrun -s md -cpi md_0_1_prev.cpt Output file appending has been requested, but some output files listed in the checkpoint file md_0_1_prev.cpt are not present or not named as the output files by the current program: Expect output files present: Exp

[gmx-users] request

Command line: gmx mdrun -s md -cpi md_0_1_prev.cpt Output file appending has been requested, but some output files listed in the checkpoint file md_0_1_prev.cpt are not present or not named as the output files by the current program: Expect output files present: Expected output files not presen

[gmx-users] request

hi.what causes this error? Command line: gmx mdrun -s md -cpi md_0_1_prev.cpt Output file appending has been requested, but some output files listed in the checkpoint file md_0_1_prev.cpt are not present or not named as the output files by the current program: Expect output files present: Exp

[gmx-users] request

hi. i have tpr file and cpt file but when i want doing restart for simulation with,gmx mdrun -s file.tpr -cpi file.cpt command I'm having trouble. please guide me -- This message has been scanned for viruses and dangerous content by MailScanner, and is believed to be clean. -- Gromacs Users ma