[gmx-users] reg. error

2012-02-02 Thread Vishwambhar Bhandare
Hello, I am getting error given below, wht we can do for this? Program pdb2gmx, VERSION 4.5.4 Source code file: /build/buildd/gromacs-4.5.4/src/kernel/pdb2gmx.c, line: 655 Fatal error: Atom 'H5T in residue A 1 was not found in rtp entry RA5 with 31 atoms while sorting atoms. . Thanks and Regard

[gmx-users] query reg.

2012-02-27 Thread Vishwambhar Bhandare
Hello, Is it possible to analyse structure during running simulation? Hw we can do that Thanks and Regards, -- Vishwambhar Centre for Bioinformatics Pondicherry University Pondicherry -- Note: Strictly confidential to Vishwayogi -- gmx-users mailing

[gmx-users] scaling factor for rna/dna

2013-03-25 Thread Vishwambhar Bhandare
dear gromacs users, I am doing LIE calculation in gromacs for RNA molecules, What scaling factor (alpha and beta) should i use for calculation? Is that default values for protein ligand will work'? how we can get these alpha and beta scaling factors for nucleic acid? thanks in advance.. Thanks an