Could you clarify your question?? Do you want to change the default dihedrals of Gromacs to RB dihedral potential and to Furiour function? If so check the Gromacs manual for 4.5, pages 72-74.
Cheers, Emanuel ========================================================= Emanuel Birru PhD Candidate Faculty of Pharmacy and Pharmaceutical Sciences Monash University (Parkville Campus) 381 Royal Parade, Parkville Victoria 3052, Australia Tel: Int + 61 3 9903 9187 E-mail: emanuel.bi...@monash.edu<mailto:firstname.lastn...@monash.edu> www.pharm.monash.edu.au<http://www.pharm.monash.edu.au> From: gmx-users-boun...@gromacs.org [mailto:gmx-users-boun...@gromacs.org] On Behalf Of Prema Awati Sent: Wednesday, 22 June 2011 4:05 AM To: gmx-users@gromacs.org Cc: vvcha...@gmail.com Subject: [gmx-users] Fw: properdihedrals -- Original Message -- From: prem...@iiserpune.ac.in To: gmxus...@gromacs.org Date: Tue, 21 Jun 2011 23:25:51 +0530 (GMT+05:30) Subject: properdihedrals Sir, I am looking forward for your help to calculate Ryckaert-Belleman's (RB) coefficients using proper dihedrals.Is there any way to get Fourier coefficients value from the equation; Vd (φijkl ) = kφ (1 + cos(nφ − φs )) ; so that I can use it in following way to get RB coefficients; C0 = F2 + 1 (F1 + F3 ) C1 = 1 (−F1 + 3 F3 ) C2 = −F2 + 4 F4 C3 = −2 F3 C4 = −4 F4 C5 = 0 I am referring Gromacs-4.5.3 manual for the above conversion. Looking for your quick response Thankyou.
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