Dear Sir and/or Madam,
I have some questions on using RESP, under directory
/demo/resp_charge_fit/ethylene
there are two files, one is re_eth1.in, the other one is re_eth2.in.
These two input files will be used for a two-stage RESP approach.
I am a very beginner for using this approach, and have some questions to
consult you.
(1) In ethylene example, the system is neutral, if the molecule has one
positive or negative charge, how to do that?
(2) In file re_eth2.in, does -99 mean that constrain the charge derived
from stage 1? What is the meaning of 3 and 0 for H atoms in this file?
(3) I checked from Machine directory, there is no file for PC? Do you have
a version of RESP for PC?
Thanks! very much!
Yinghong Sheng
re_eth1.in
*************
test for water
&cntrl nmol=1, ihfree=1
&end
1.0
ethylene
0 6
6 0
6 0
1 0
1 0
1 0
1 0
re_eth2.in
*************
test for water
&cntrl nmol=1, ihfree=1, iqopt=2,qwt=0.001
&end
1.0
ethylene
0 6
6 -99
6 -99
1 0
1 3
1 3
1 3
Received on Wed Feb 14 2001 - 09:45:43 PST
