AMBER Archive (2004)

Subject: AMBER: restrt

From: L Jin (s0344557_at_sms.ed.ac.uk)
Date: Thu Jan 22 2004 - 05:03:51 CST

Dear all,

I am trying to run the MD by using a certain frame's coordinate and velocity
which within the mdcrd file. So I need to pick it out and get the restrt file
for this frame. e.g. I got 500 frames in the mdcrd and I want the 385 frame to
run a new MD. I tried to use carnal and ptraj to get this restrt but I can just
get the coordinate without velocity in the restrt output file like the
followings. Please anybody can give me some suggestion how can I get the restrt
completely?

restrt file generated by ptraj
   51
   2.0590000 1.8020000 0.1660000 3.0230000 2.6819999 0.7610000
   2.5130000 3.4100001 1.9090000 3.8599999 3.3820000 -0.1530000
   4.2100000 1.6600000 1.1760000 4.4899998 1.8730000 0.2290000
   5.1469998 2.3640001 2.1240001 4.7519999 3.2920001 2.5390000
   5.3990002 1.4920000 3.3920000 4.5170002 1.5039999 4.0320001
   5.7389998 0.1350000 3.0050001 5.2249999 -0.1240000 2.2360001
   6.4359999 2.0070000 4.2110000 7.7700000 2.0920000 3.6320000
   8.1059999 1.1370000 3.2290001 8.7279997 2.6229999 4.6989999
   9.6490002 3.0860000 4.3449998 8.2100000 3.4540000 5.1780000
   9.1680002 1.7280000 5.6450000 9.8739996 0.2450000 5.3429999
   8.8760004 -0.6690000 4.8649998 10.8629999 0.5040000 4.3350000
  10.4540005 -0.0850000 6.5990000 6.5229998 2.6970000 1.4970000
   6.9419999 1.8190000 1.0050000 6.3720002 3.7969999 0.6110000
   5.5009999 3.8260000 0.2090000 7.5960002 3.1340001 2.5000000
   7.2750001 4.0840001 2.9270000 8.8310003 3.2070000 1.7650000
   9.3649998 4.5229998 1.6020000 9.4919996 5.1279998 2.8740001
   9.9709997 6.2709999 3.0250001 10.7299995 6.8769999 2.0380001
  10.9289999 7.9380002 2.0690000 11.0670004 6.1149998 0.7540000
  12.0959997 6.2810001 0.4380000 10.2869997 6.7789998 -0.1770000
  10.5810003 6.3509998 -0.9850000 9.7040005 6.9660001 4.2919998
   9.0319996 6.5070000 5.2199998 10.1309996 8.2510004 4.4640002
   9.7220001 8.5629997 5.2740002 8.6590004 5.0910001 0.9960000
  10.7080002 4.5650001 0.8440000 11.4709997 4.0879998 1.4590000
  10.5850000 3.9070001 -0.4270000 11.7819996 4.0250001 -1.4730000
  11.6269999 2.8529999 -2.2630000 12.9379997 3.9670000 -0.6300000
  11.4569998 5.2820001 -2.1229999
   0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
   0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
   0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
   0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
   0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
   0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
   0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
   0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
   0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
   0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
   0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
   0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
   0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
   0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
   0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
   0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
   0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
   0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
   0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
   0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
   0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
   0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
   0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
   0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
   0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
   0.0000000 0.0000000 0.0000000
   0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000

CARNAL temporary title
  51
   2.0590000 1.8020000 0.1660000 3.0230000 2.6820000 0.7610000
   2.5130000 3.4100000 1.9090000 3.8600000 3.3820000 -0.1530000
   4.2100000 1.6600000 1.1760000 4.4900000 1.8730000 0.2290000
   5.1470000 2.3640000 2.1240000 4.7520000 3.2920000 2.5390000
   5.3990000 1.4920000 3.3920000 4.5170000 1.5040000 4.0320000
   5.7390000 0.1350000 3.0050000 5.2250000 -0.1240000 2.2360000
   6.4360000 2.0070000 4.2110000 7.7700000 2.0920000 3.6320000
   8.1060000 1.1370000 3.2290000 8.7280000 2.6230000 4.6990000
   9.6490000 3.0860000 4.3450000 8.2100000 3.4540000 5.1780000
   9.1680000 1.7280000 5.6450000 9.8740000 0.2450000 5.3430000
   8.8760000 -0.6690000 4.8650000 10.8630000 0.5040000 4.3350000
  10.4540000 -0.0850000 6.5990000 6.5230000 2.6970000 1.4970000
   6.9420000 1.8190000 1.0050000 6.3720000 3.7970000 0.6110000
   5.5010000 3.8260000 0.2090000 7.5960000 3.1340000 2.5000000
   7.2750000 4.0840000 2.9270000 8.8310000 3.2070000 1.7650000
   9.3650000 4.5230000 1.6020000 9.4920000 5.1280000 2.8740000
   9.9710000 6.2710000 3.0250000 10.7300000 6.8770000 2.0380000
  10.9290000 7.9380000 2.0690000 11.0670000 6.1150000 0.7540000
  12.0960000 6.2810000 0.4380000 10.2870000 6.7790000 -0.1770000
  10.5810000 6.3510000 -0.9850000 9.7040000 6.9660000 4.2920000
   9.0320000 6.5070000 5.2200000 10.1310000 8.2510000 4.4640000
   9.7220000 8.5630000 5.2740000 8.6590000 5.0910000 0.9960000
  10.7080000 4.5650000 0.8440000 11.4710000 4.0880000 1.4590000
  10.5850000 3.9070000 -0.4270000 11.7820000 4.0250000 -1.4730000
  11.6270000 2.8530000 -2.2630000 12.9380000 3.9670000 -0.6300000
  11.4570000 5.2820000 -2.1230000

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu