[gmx-users] table potential

2012-01-20 Thread mohammad agha
Dear Gromacs users, I want to work by walls as table with martini coarse-grained. Is there anyone to help me for building table.xvg for bonds, angles and dihedrals in martini when I change vdw_type from shift to user? Thank you in advance. Best Regards Sara -- gmx-users mailing list

[gmx-users] table-potential, why table from r=0-r_c+1?

2012-01-16 Thread Thomas Schlesier
Dear all, what is the reason, that the tabulated potential must go till r_c+1 (r_c = cut-off radius) and not only up to r_c? I think we only calculate the interactions till r_c and truncate the rest. So everything behind r_c would be redundant information (due to the truncation it would be set

Re: [gmx-users] table-potential, why table from r=0-r_c+1?

2012-01-16 Thread Justin A. Lemkul
Thomas Schlesier wrote: Dear all, what is the reason, that the tabulated potential must go till r_c+1 (r_c = cut-off radius) and not only up to r_c? I think we only calculate the interactions till r_c and truncate the rest. So everything behind r_c would be redundant information (due to the

[gmx-users] Table potential example

2009-02-25 Thread ROHIT MALSHE
Dear gromacs users, Greetings ! I want to work with an example of table potential. Can anyone tell me where I can find a working example of gromacs files for the same ? Any physical system would work. Once I have a working system I think I will be able to modify my particular system for

Re: [gmx-users] Table potential example

2009-02-25 Thread David van der Spoel
ROHIT MALSHE wrote: Dear gromacs users, Greetings ! I want to work with an example of table potential. Can anyone tell me where I can find a working example of gromacs files for the same ? Any physical system would work. Once I have a working system I think I will be able to modify my