abf_integrate

From: Sabyashachi Mishra (sabyashachi2k_at_yahoo.co.in)
Date: Wed Aug 04 2010 - 04:50:08 CDT

Dear all:
>From the manual, it is not clear to me how I should use 'integrate' for multidimensional PMF in ABF. In particular I need to know, if I should compile the abf_integrate files in lib folder or the compiled namd2 does the job? I am using namd 2.7b1 in linux.

Is there an example conf file available for this?

I tried something like this:

abf {
colvars phi psi
fullSamples 100
inputPrefix a b c
integrate abc.grad
}

I got -
Error: keyword "integrate" is not supported, or not recognized in this context.

Thanks for your help,
Sabyashachi

This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 05:23:08 CST