Re: [gmx-users] How to neutralize 0.748e system charge

2011-12-13 Thread Mark Abraham
On 13/12/2011 9:59 PM, Sundargenesan wrote: Dear GROMACS users, Total charge of my system: Including chain 1 in system: 2041 atoms 207 residues Including chain 2 in system: 2036 atoms 206 residues Including chain 3 in system: 44 atoms 1 residues Now there are 4121 atoms and 414 residues T

Re: [gmx-users] How to neutralize 0.748e system charge

2011-12-13 Thread Tsjerk Wassenaar
Hi Sundar, Just add 0.748 Cl- But you might want to go back through your workflow and the topology resulting from it, to see how you ended up with a non-integer charge. It is sort of unphysical. Cheers, Tsjerk On Tue, Dec 13, 2011 at 11:59 AM, Sundargenesan wrote: > Dear GROMACS users, > > >

[gmx-users] How to neutralize 0.748e system charge

2011-12-13 Thread Sundargenesan
Dear GROMACS users, Total charge of my system: Including chain 1 in system: 2041 atoms 207 residues Including chain 2 in system: 2036 atoms 206 residues Including chain 3 in system: 44 atoms 1 residues Now there are 4121 atoms and 414 residues Total mass in system 46007.483 a.m.u. *Total ch