Re: [gmx-users] LINCS warning on galactose molecule

2011-03-23 Thread Mark Abraham
On 23/03/2011 9:45 PM, Anna Marabotti wrote: Dear gmx-users, I'm experimenting a LINCS warning on my system, an enzyme with ATP, galactose and Mg. We started from the crystallographic structure, made some accommodation on the topology of the sugar in order to check for partial charges (accordi

[gmx-users] LINCS warning on galactose molecule

2011-03-23 Thread Anna Marabotti
Dear gmx-users, I'm experimenting a LINCS warning on my system, an enzyme with ATP, galactose and Mg. We started from the crystallographic structure, made some accommodation on the topology of the sugar in order to check for partial charges (according to Justin Lemkul's suggestions on PRODRG server