[AMBER] Speed of heating MD

From: Amber mail <amber.auc14.gmail.com>
Date: Sat, 25 Jul 2015 11:32:33 +0200

Dear AMBER community,

I am running a heating MD,

Description of the job:

I performed 50ps of MD simulation at 100K. The system is then heated up in
increments of 25K with 50ps of MD simulation at each temperature increment
until the desired temperature of 310K was established. Consequently, I
created another heat input files as follows for example to heat the system
from 100K to 125K the input file *heat12K5.in* has the following
temp0=125 & tempi=100
Then to further heat up
heat150K.in should contain the following modification
temp0=150 & tempi=125

The problem is that the current simulation timing is very low (0.23
ns/day), On the other hand, the minimization, which i just finished, was
performed at 13 ns/day

My question is, Is it possible that specific parameters may affect the
speed of the simulation?

Here is my input file

> &cntrl
> imin=0,
> ntx=1,
> irest=0,
> nstlim=50000,
> dt=0.001,
> ntf=2,
> ntc=2,
> tempi=100.0,
> temp0=125.0,
> ntpr=100,
> ntwx=100,
> cut=10.0,
> ntb=2,
> ntp=1,
> ntt=3,
> gamma_ln=1.0,
> nmropt=1,
> /
> &wt type='END' /
Best Regards,
AMBER mailing list
Received on Sat Jul 25 2015 - 03:00:02 PDT
Custom Search