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AMBER Archive (2000)Subject: Ewald Bomb
From: Luis Gracia (lgracia2_at_alumni.unav.es)
Hi everybody,
I have got an error message while running a sander MD with PME and NPT.
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I tried too just run it again, but it failed (I used the -O sander
I attach here the .in file, for information:
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ntx = 7, irest = 1,
ntxo = 1, ntpr = 100, ntwr = 100, iwrap = 0,
ipol = 0,
ibelly = 0, ntr = 1,
maxcyc = 99999, ncyc = 500, ntmin = 1,
nstlim = 30000, ndfmin = 0, ntcm = 0, nscm = 0, t = 0.0, dt = 0.001,
temp0 = 298, tempi = 298, ntt = 1, dtemp = 0.0, tautp = 2.0, vlimit =
ntp = 1, pres0 = 1.0, taup = 0.2, npscal = 0,
ntc = 1, tol = 0.00025
Thanks in advance,
Luis Gracia
-- Luis Gracia Valen Dpto. Q. Organica y Farmaceutica Universidad de Navarra C/ Irunlarrea 1, Pamplona, Espana Tel: +34 948 425600 ext 6292 o 6359 lgracia2_at_alumni.unav.es http://www.unav.es/organica/luis/
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