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2013-10-19 Thread Raj K
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[gmx-users] Insertion of chromium III ion into lipid bilayer

2013-10-19 Thread Sathya
Hi, I want to add chromium III ion into lipid bilayer. I have included cr entry in the ions.itp file, and I used grompp it shows error like Atom types cr+3 is not found. After removing cr ions from the ions.itp file it works and after using genion to add cr3+ ions into lipid the following co

Re: [gmx-users] Insertion of chromium III ion into lipid bilayer

2013-10-19 Thread Mark Abraham
First, can you successfully add an ion that the force field already knows about, like potassium? Second, does the force field know about chromium? If not, who does? Mark On Sat, Oct 19, 2013 at 4:27 PM, Sathya wrote: > Hi, > > I want to add chromium III ion into lipid bilayer. I have incl

Re: [gmx-users] Insertion of chromium III ion into lipid bilayer

2013-10-19 Thread Justin Lemkul
On 10/19/13 10:27 AM, Sathya wrote: Hi, I want to add chromium III ion into lipid bilayer. I have included cr entry in the ions.itp file, and I used grompp it shows error like Atom types cr+3 is not found. After removing cr ions from the ions.itp file it works and after using genion to

[gmx-users] Re: Insertion of chromium III ion into lipid bilayer

2013-10-19 Thread Sathya
Dear Justin, Please Tell me is there any possible option for inserting cr into into DPPC bilayer. -- View this message in context: http://gromacs.5086.x6.nabble.com/Insertion-of-chromium-III-ion-into-lipid-bilayer-tp5011884p5011886.html Sent from the GROMACS Users Forum mailing list archive at

Re: [gmx-users] Re: Insertion of chromium III ion into lipid bilayer

2013-10-19 Thread Justin Lemkul
On 10/19/13 11:53 AM, Sathya wrote: Dear Justin, Please Tell me is there any possible option for inserting cr into into DPPC bilayer. Well, anything is possible. You'd have to define an atomtype that represents Cr, which will involve deriving suitable LJ parameters that reproduce some ex