------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | Run on 03/04/2009 at 10:21:47 [-O]verwriting output File Assignments: | MDIN: VDW_mdin_mini_v1_L0.5 | MDOUT: VDW_mdout_mini_v1_L0.5 |INPCRD: T4_V111T_comp.rst | PARM: T4_V111T_comp.prm |RESTRT: T4_V111T_comp_mini_v1_0.5.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: mdcrd |MDINFO: mdinfo |INPDIP: inpdip |RSTDIP: rstdip |INPTRA: inptraj | Here is the input file: TI_minimization &cntrl imin = 1, ntx = 1, maxcyc=1500, ntmin=2, ntpr = 10, ntf = 1, ntc = 1, ntb = 1, cut = 9.0, icfe=1, clambda = 0.5, ifsc = 1, crgmask=':111@CB,HB,CG2,HG21,HG22,HG23,OG1,HG1', scmask=':111@CB,HB,CG2,HG21,HG22,HG23,OG1,HG1', &end -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- | Flags: MPI MMTSB getting new box info from bottom of inpcrd | INFO: Old style inpcrd file read | peek_ewald_inpcrd: Box info not found in inpcrd |Largest sphere to fit in unit cell has radius = 0.000