Re: [gmx-users] filling missing param values

2013-07-25 Thread gromacs query
Dear Justin, >> Parameterization is a hard road that takes a lot of time I agree and thanks for reply On Thu, Jul 25, 2013 at 3:47 PM, Justin Lemkul wrote: > > > On 7/25/13 8:41 AM, gromacs query wrote: > >> Dear Justin, >> >> Thanks this paper is quite explained and requires much detailed

Re: [gmx-users] filling missing param values

2013-07-25 Thread Justin Lemkul
On 7/25/13 8:41 AM, gromacs query wrote: Dear Justin, Thanks this paper is quite explained and requires much detailed study (sorry am escaping!) As I have these two params missing, is there any tool that can help me in this regard or may be some approximation method I may use? It is very ha

Re: [gmx-users] filling missing param values

2013-07-25 Thread gromacs query
Dear Justin, Thanks this paper is quite explained and requires much detailed study (sorry am escaping!) As I have these two params missing, is there any tool that can help me in this regard or may be some approximation method I may use? thanks On Thu, Jul 25, 2013 at 3:28 PM, Justin Lemkul wro

Re: [gmx-users] filling missing param values

2013-07-25 Thread Justin Lemkul
On 7/25/13 8:25 AM, gromacs query wrote: Dear All, I am working on some molecule and I have defined atom types with OPLSaa and all atom types really exist in oplsaa and well chosen so no approximation in choosing atom types. During grompp, I found there are dihedral param missing. e.g. N CT CT

[gmx-users] filling missing param values

2013-07-25 Thread gromacs query
Dear All, I am working on some molecule and I have defined atom types with OPLSaa and all atom types really exist in oplsaa and well chosen so no approximation in choosing atom types. During grompp, I found there are dihedral param missing. e.g. N CT CT NT N CT CT N3 Is there any 'good' way of fi