I forgot the energy file. It is now attached.
XAvier
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Xavier Periole - Ph.D.
Dept. of Biophysical Chemistry / MD Group
Univ. of Groningen
Nijenborgh 4
9747 AG Groningen
The Netherlands
Tel: +31-503634329
Fax: +31-503634398
email: [EMAIL PROTECTED]
web-page: http://md.chem.rug.nl/~periole
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G96Angle Proper Dih. Improper Dih. LJ-14
Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coulomb (LR)
Potential
original log 150.000000 5.20050e+04 1.52676e+04 1.35874e+04 -1.84057e+03
4.20054e+04 8.63463e+04 -2.06144e+04 -1.75113e+06 -2.53992e+04
-1.58977e+06
original edr 150.000000 52004.957031 15267.551758 13587.372070 -1840.567261
42005.445312 86346.281250 -20614.353516 -1751130.500000 -25399.248047
-1589773.125000
initial conf used to generate the tpr
3.2 + xtc 150.000000 52199.976562 15257.882812 13658.142578 -1829.492798
42028.433594 86380.992188 -20614.324219 -1751186.250000 -25376.886719
-1589481.500000
3.3 + xtc 150.000000 52199.976562 15257.882812 13658.142578 -1829.640869
42030.429688 86380.992188 -20614.324219 -1751185.500000 -25376.878906
-1589478.875000
3.2 + trr 150.000000 52004.406250 15267.520508 13587.389648 -1840.489014
42004.570312 86346.273438 -20614.363281 -1751132.625000 -25399.400391
-1589776.750000
3.3 + trr 150.000000 52004.406250 15267.520508 13587.389648 -1840.638916
42006.562500 86346.273438 -20614.363281 -1751132.125000 -25399.388672
-1589774.375000
final conf used to generate the tpr
3.2 + xtc 150.000000 52199.976562 15257.882812 13658.142578 -1829.492798
42028.433594 86380.992188 -20614.324219 -1751186.250000 -25376.886719
-1589481.500000
3.3 + xtc 150.000000 52199.976562 15257.882812 13658.142578 -1829.640869
42030.429688 86380.992188 -20614.324219 -1751185.500000 -25376.878906
-1589478.875000
3.2 + trr 150.000000 52004.406250 15267.520508 13587.389648 -1840.489014
42004.570312 86346.273438 -20614.363281 -1751132.625000 -25399.400391
-1589776.750000
3.3 + trr 150.000000 52004.406250 15267.520508 13587.389648 -1840.638916
42006.562500 86346.273438 -20614.363281 -1751132.125000 -25399.388672
-1589774.375000
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