------------------------------------------------------- Amber 8 SANDER Scripps/UCSF 2004 ------------------------------------------------------- | Run on 02/13/2007 at 18:35:58 [-O]verwriting output File Assignments: | MDIN: ./RU5.min1 | MDOUT: ./RU5.outm1 |INPCRD: ./RU5.xyz | PARM: RU5.tpp |RESTRT: ./RU5.rst1 | REFC: ./RU5.xyz | MDVEL: mdvel | MDEN: mden | MDCRD: mdcrd |MDINFO: ./RU5.mdinfo |INPDIP: inpdip |RSTDIP: rstdip Here is the input file: Minimizacion dejando libres los H &cntrl imin=1, ntr=0, cut=6, ntpr=100, scee=1.2, drms=0.0001, maxcyc= 3000, ntmin=1, ncyc=1000, nsnb=25, dielc = 4.0, &end &ewald use_pme=0, vdwmeth=0, eedmeth=4, ischrgd=1, &end -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- | Flags: getting new box info from bottom of inpcrd | peek_ewald_inpcrd: Box info not found in inpcrd Warning: ischrgd has been retired. A nonzero net charge due to roundoff error is always neutralized. |Largest sphere to fit in unit cell has radius = NaN