Re: [gmx-users] Please help with all-angles constraint ption

2012-07-20 Thread Justin Lemkul
On 7/20/12 6:46 AM, radhika jaswal wrote: Dear all, I did NVT simulations of a number of molecules with double bond. But when i analysed the results i realised that double bond has been converted to single bond and sp2 hybridisation has also changed to sp3. I was doing with all bonds constr

[gmx-users] Please help with all-angles constraint ption

2012-07-20 Thread radhika jaswal
Dear all, I did NVT simulations of a number of molecules with double bond. But when i analysed the results i realised that double bond has been converted to single bond and sp2 hybridisation has also changed to sp3. I was doing with all bonds constraint option. But when i started with all angle