What vdw parameters do you use for Ca?
Bill
<div>-------- Original message --------</div><div>From: Carlos Romero <carlos.rom.74he.gmail.com> </div><div>Date:04/11/2015 1:55 PM (GMT-08:00) </div><div>To: AMBER Mailing List <amber.ambermd.org> </div><div>Subject: [AMBER] error in minimization </div><div>
</div>Hi dear Amber Users,
I am trying to simulate a proteín in presence of ions.
When I use Cl- Na+ and K+, which are default in AMBER11, minimization and
MD run withput problems, but when I use Calcium or lactate i get the advice
:
RESTARTED DUE TO LINMIN FAILURE. in file.out, and in the terminal the next
mesaage
Program received signal SIGSEGV: Segmentation fault - invalid memory
reference.
Backtrace for this error:
#0 0xB7369163
#1 0xB7369800
#2 0xB77353FF
#3 0x811111E in nb_adjust_
#4 0x8112CDA in ewald_force_
#5 0x827E724 in force_
#6 0x80C277A in runmin_
#7 0x80B1077 in sander_
#8 0x80AA74F in MAIN__ at multisander.F90:?
Violación de segmento (`core' generado)
for Calcium ion I download Ambertools14 and save parameters (calcium.frcmod
and calcium.mol2), and for lactate I used RED-tools.
Does somebody could help me please.
I give thanks in advance.
Regards
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Received on Sat Apr 11 2015 - 21:30:03 PDT
