Re: [gmx-users] CHARMM36 and carbohydrates

2014-06-18 Thread Justin Lemkul
On 6/17/14, 11:26 PM, Timothy Click wrote: Greetings from Taiwan. I am having a bit of trouble setting up a carbohydrate in Gromacs. I have a PDB file that has a glucan chain between a graphene bilayer, but when I run pdb2gmx, it complains of missing atoms. Yes, an oxygen is supposed to be

[gmx-users] CHARMM36 and carbohydrates

2014-06-17 Thread Timothy Click
Greetings from Taiwan. I am having a bit of trouble setting up a carbohydrate in Gromacs. I have a PDB file that has a glucan chain between a graphene bilayer, but when I run pdb2gmx, it complains of missing atoms. Yes, an oxygen is supposed to be missing because of the 1,4 beta glycosyl