[gmx-users] Re: ffcharmm27 for HEME

2010-04-15 Thread Ramachandran G
Hello Par: Using the latest git i could able to work on my oxy-hemoglobin system with new gromacs version 4.0.5 successfully. But since my new gromacs version was not installed in parallel i tried using older version of gromacs 3.3.1 which was installed in parrallel. While doing grompp to

Re: [gmx-users] Re: ffcharmm27 for HEME

2010-04-15 Thread Mark Abraham
On 15/04/2010 7:11 PM, Ramachandran G wrote: Hello Par: Using the latest git i could able to work on my oxy-hemoglobin system with new gromacs version 4.0.5 successfully. But since my new gromacs version was not installed in parallel i tried using older version of gromacs 3.3.1 which

[gmx-users] Re: ffcharmm27 for HEME

2010-04-15 Thread Pär Bjelkmar
Hi, 15 apr 2010 kl. 11.11 skrev Ramachandran G: Hello Par: Using the latest git i could able to work on my oxy-hemoglobin system with new gromacs version 4.0.5 successfully. CHARMM is not supportd in version 4.0.5, you probably mean the developer version? But since my new gromacs

Re: [gmx-users] Re: ffcharmm27 for HEME

2010-04-15 Thread Ramachandran G
Hi Par and Mark, Thanks for the suggestions. You may be correct, using gromacs version 4.0.5 Charmm ff didn't worked straight away in my first attempt, but it works after i made some modification here and there. Best regards, Rama On Thu, Apr 15, 2010 at 2:47 AM, Pär Bjelkmar