Re: [gmx-users] maxh mdrun option does not work with REMD simulation

:33, Maud Jusot a écrit : Dear Gromacs users, I tried to do a REMD simulation with gromacs 5.1 which is re-launched every hour (in a queuing system) with the -maxh option. The first time it was launched, it worked : the run stoped at the maxh time and it was re-launched with the checkpoint files

[gmx-users] maxh mdrun option does not work with REMD simulation

Dear Gromacs users, I tried to do a REMD simulation with gromacs 5.1 which is re-launched every hour (in a queuing system) with the -maxh option. The first time it was launched, it worked : the run stoped at the maxh time and it was re-launched with the checkpoint files and continued the

Re: [gmx-users] Creating cyclic peptides

Dear James, If you want to use an Amber force field, you can create the topology in the amber format with AmberTool and then convert it to the gromacs format using Acpype tool (http://www.ccpn.ac.uk/v2-software/software/ACPYPE-folder). It works for cyclic peptides. Best regards, Maud Le