subject:"\[gmx\-users\] Using backward.py with Gromacs 5.x\?"

Re: [gmx-users] Using backward.py with Gromacs 5.x?

2017-01-23 Thread SRINIVAS MUSHNOORI

Thank you, Peter. I will post on the forum. On Mon, Jan 23, 2017 at 3:44 AM, Peter Kroon wrote: > Hi Srinivas, > > > You're probably better off asking this on the Martini forum > (cgmartini.nl). What I would suggest for now (as a quick fix) is to > define bash aliases for

Re: [gmx-users] Using backward.py with Gromacs 5.x?

2017-01-23 Thread Peter Kroon

Hi Srinivas, You're probably better off asking this on the Martini forum (cgmartini.nl). What I would suggest for now (as a quick fix) is to define bash aliases for grompp and mdrun, and have them point to gmx grompp and gmx mdrun respectively. There might be more subtle effects as well though.

[gmx-users] Using backward.py with Gromacs 5.x?

2017-01-22 Thread SRINIVAS MUSHNOORI

Dear GROMACS users, I'm attempting to backmap from a MARTINI CG representation to a CHARMM AA representation for my biomolecular system. The command I am using is: **./initram.sh -f FNF150-40out.gro -o charmm_FNF150-40.gro -to charmm36 -p FNF150-40.top** And the output I get is: **Checking