Re: [gmx-users] g_sans

2012-12-22 Thread Alexey Shvetsov
Justin Lemkul писал 22-12-2012 00:33: On 12/21/12 12:55 PM, Alexey Shvetsov wrote: Justin Lemkul писал 19-12-2012 01:10: On 12/18/12 3:59 PM, XUEMING TANG wrote: Hi there I searched through the website for g_sans, which is a simple tool to compute Small Angle Neutron Scattering spectra. But

Re: [gmx-users] g_sans

2012-12-21 Thread Justin Lemkul
On 12/21/12 12:55 PM, Alexey Shvetsov wrote: Justin Lemkul писал 19-12-2012 01:10: On 12/18/12 3:59 PM, XUEMING TANG wrote: Hi there I searched through the website for g_sans, which is a simple tool to compute Small Angle Neutron Scattering spectra. But I cannot find it in gromacs folder? I

Re: [gmx-users] g_sans

2012-12-21 Thread Alexey Shvetsov
Justin Lemkul писал 19-12-2012 01:10: On 12/18/12 3:59 PM, XUEMING TANG wrote: Hi there I searched through the website for g_sans, which is a simple tool to compute Small Angle Neutron Scattering spectra. But I cannot find it in gromacs folder? I found it in the following website: http://gr

Re: [gmx-users] g_sans

2012-12-21 Thread Alexey Shvetsov
Hello! Actualy g_sans from release-4.6 can only compute SANS scattering only for one structure. Trajectory avereging was already merge to master. So you can cherry pick one commit. Or i can send you patch against release-4.6 XUEMING TANG писал 19-12-2012 00:59: Hi there I searched through

Re: [gmx-users] g_sans

2012-12-18 Thread XUEMING TANG
Dear Prof. Roland: Thank you very much for the information! I need to do study more on SANS. If use of your method, would like to cite your work! Happy holidays and best wishes! Xueming On Tue, Dec 18, 2012 at 4:22 PM, Roland Schulz wrote: > Hi, > > g_sans is already in the master version of G

Re: [gmx-users] g_sans

2012-12-18 Thread Roland Schulz
Hi, g_sans is already in the master version of Gromacs (Justin's link is to g_nse) but it won't be part of 4.6 instead it will be part of 5.0. You can get this version from git (git clone git://git.gromacs.org/gromacs.git). As an alternative you could use http://www.sassena.org/ (disclaimer the au

Re: [gmx-users] g_sans

2012-12-18 Thread XUEMING TANG
Hi Justin Thank you for this information. I am looking forward for the code to be ready! Happy holidays! Best! Xueming On Tue, Dec 18, 2012 at 4:10 PM, Justin Lemkul wrote: > > > On 12/18/12 3:59 PM, XUEMING TANG wrote: > >> Hi there >> >> I searched through the website for g_sans, which is a

Re: [gmx-users] g_sans

2012-12-18 Thread Justin Lemkul
On 12/18/12 3:59 PM, XUEMING TANG wrote: Hi there I searched through the website for g_sans, which is a simple tool to compute Small Angle Neutron Scattering spectra. But I cannot find it in gromacs folder? I found it in the following website: http://gromacs.5086.n6.nabble.com/g-kinetics-g-op