Hi amber user,
From nmode to nmanal, nmanal project the normal mode vibrations to
internal coordinates. I have the output and vector files from
nmode, parm file. The input file of nmanal is
& data
ntrun = 0
nvect = 200
& end
The nmanal command is
nmanal [-O] -i nmanal.in -o nmanal.out -p zn.parm6 -v nmode.vec -r nmanal.rvec
However I cannot get nmanal.rvec. Could anyone tell me if the rvec
file should exist or not at this case?
The nmanal.out look no problem :
******************************************************
INITIATE THE NMANAL MODULE OF PROGRAM AMBER
******************************************************
1. M O L E C U L A R T O P O L O G Y F I L E :
No belly: 40 atoms in moving group
&DATA
NTRUN= 0,NVECT= 200,PCUT= 1.99999995529652D-002,IBELLY= 0,NTX= 1,IBEG= 7,IEND=
50,NRGRP= 0,IRMS= 0,NRVEC= 0,NRAT= 0,IAT= 1,JAT= 40,IMOV= 0,IFLUC= 0,IPRO= 1
KFORM= 2,IEFF= 0,BOSE= F,IVFORM= 1,NATOM= 40,IHSFUL= 1,FIRST= 1,LAST= 9999
ISKIP= 1,TMAX= 0.0,TINTVL= 1.00000000000000
/
..... Core used = 29241
Found only 120 eigenvectors on vecs file
NORMAL MODE 7 WITH FREQUENCY = 18.5269
proj. PE%
bond ND1 ( 16) - ZN ( 17) -0.00108 0.53272
bond ZN ( 17) - SG ( 31) 0.00038 0.14759
bond SG ( 7) - ZN ( 17) -0.00037 0.13350
bond CB ( 36) - SG ( 39) -0.00013 0.05552
bond CB ( 12) - HB3 ( 14) -0.00009 0.03677
NORMAL MODE 8 WITH FREQUENCY = 26.8922
.........
--
Best regards,
Qiang mailto:qiangl.uci.edu
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Received on Wed Aug 20 2003 - 00:53:01 PDT
